Question 1

What is the IUPAC name of benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one?

Accepted Answer

The IUPAC name of benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one (CID 159141114) is benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one.

Question 2

What is the SMILES notation for benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one?

Accepted Answer

The canonical SMILES for benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one is COc1ccc(C)c(C(N)=O)c1.COc1ccc(C)c(CN)c1.COc1ccc(C)c(S(C)(=O)=O)c1.COc1ccc(C)c(S(N)(=O)=O)c1.COc1ccc(C)cc1.Cc1ccc(Cl)c(N)c1.Cc1ccc(Cl)cc1.Cc1ccc(Cl)cc1C(N)=O.Cc1ccc(Cl)cc1S(N)(=O)=O.Cc1ccc(Cl)cn1.Cc1ccc(Cl)s1.Cc1ccc2c(c1)NCC2.Cc1ccc2ccnc(N)c2c1.Cc1ccc2onc(N)c2c1.Cc1cccc(-c2n[nH]c(=O)[nH]2)c1.Cc1cccc(-c2noc(=O)[nH]2)c1.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.Cc1ccccc1C(N)=O.Cc1ccccc1CN.Cc1ccccc1S(N)(=O)=O.NC(=O)c1ccccc1.

Question 3

What is the InChIKey of benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one?

Accepted Answer

The InChIKey is KICIRVQXXVUGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C9H9N3O.C9H8N2O2.C9H11NO2.C9H13NO.C9H11N.C9H12O3S.C8H8ClNO.C8H8N2O.C8H11NO3S.C8H9NO.2C8H11N.C8H10O.C7H8ClNO2S.C7H8ClN.2C7H7Cl.C7H9NO2S.C7H7NO.C6H6ClN.C5H5ClS/c1-7-2-3-8-4-5-12-10(11)9(8)6-7;1-6-3-2-4-7(5-6)8-10-9(13)12-11-8;1-6-3-2-4-7(5-6)8-10-9(12)13-11-8;1-6-3-4-7(12-2)5-8(6)9(10)11;1-7-3-4-9(11-2)5-8(7)6-10;1-7-2-3-8-4-5-10-9(8)6-7;1-7-4-5-8(12-2)6-9(7)13(3,10)11;1-5-2-3-6(9)4-7(5)8(10)11;1-5-2-3-7-6(4-5)8(9)10-11-7;1-6-3-4-7(12-2)5-8(6)13(9,10)11;1-6-4-2-3-5-7(6)8(9)10;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-3-5-8(9-2)6-4-7;1-5-2-3-6(8)4-7(5)12(9,10)11;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)11(8,9)10;8-7(9)6-4-2-1-3-5-6;1-5-2-3-6(7)4-8-5;1-4-2-3-5(6)7-4/h2-6H,1H3,(H2,11,12);2-5H,1H3,(H2,10,11,12,13);2-5H,1H3,(H,10,11,12);3-5H,1-2H3,(H2,10,11);3-5H,6,10H2,1-2H3;2-3,6,10H,4-5H2,1H3;4-6H,1-3H3;2-4H,1H3,(H2,10,11);2-4H,1H3,(H2,9,10);3-5H,1-2H3,(H2,9,10,11);2-5H,1H3,(H2,9,10);2*2-5H,6,9H2,1H3;3-6H,1-2H3;2-4H,1H3,(H2,9,10,11);2-4H,9H2,1H3;2*2-5H,1H3;2-5H,1H3,(H2,8,9,10);1-5H,(H2,8,9);2-4H,1H3;2-3H,1H3.

Question 4

What are the key properties of benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one?

Accepted Answer

benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 3331.13 g/mol, XLogP of 35.60, 18 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 159141114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one
PubChem CID	159141114
Molecular Formula	C173H199Cl7N22O21S5
Molecular Weight	3331.13 g/mol
Exact Mass	3325.16
IUPAC Name	benzamide;2-chloro-5-methylaniline;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;5-chloro-2-methylpyridine;2-chloro-5-methylthiophene;5-methoxy-2-methylbenzamide;1-methoxy-4-methylbenzene;5-methoxy-2-methylbenzenesulfonamide;4-methoxy-1-methyl-2-methylsulfonylbenzene;(5-methoxy-2-methylphenyl)methanamine;2-methylbenzamide;2-methylbenzenesulfonamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-2,3-dihydro-1H-indole;7-methylisoquinolin-1-amine;3-(3-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one
SMILES	COc1ccc(C)c(C(N)=O)c1.COc1ccc(C)c(CN)c1.COc1ccc(C)c(S(C)(=O)=O)c1.COc1ccc(C)c(S(N)(=O)=O)c1.COc1ccc(C)cc1.Cc1ccc(Cl)c(N)c1.Cc1ccc(Cl)cc1.Cc1ccc(Cl)cc1C(N)=O.Cc1ccc(Cl)cc1S(N)(=O)=O.Cc1ccc(Cl)cn1.Cc1ccc(Cl)s1.Cc1ccc2c(c1)NCC2.Cc1ccc2ccnc(N)c2c1.Cc1ccc2onc(N)c2c1.Cc1cccc(-c2n[nH]c(=O)[nH]2)c1.Cc1cccc(-c2noc(=O)[nH]2)c1.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.Cc1ccccc1C(N)=O.Cc1ccccc1CN.Cc1ccccc1S(N)(=O)=O.NC(=O)c1ccccc1
InChI	InChI=1S/C10H10N2.C9H9N3O.C9H8N2O2.C9H11NO2.C9H13NO.C9H11N.C9H12O3S.C8H8ClNO.C8H8N2O.C8H11NO3S.C8H9NO.2C8H11N.C8H10O.C7H8ClNO2S.C7H8ClN.2C7H7Cl.C7H9NO2S.C7H7NO.C6H6ClN.C5H5ClS/c1-7-2-3-8-4-5-12-10(11)9(8)6-7;1-6-3-2-4-7(5-6)8-10-9(13)12-11-8;1-6-3-2-4-7(5-6)8-10-9(12)13-11-8;1-6-3-4-7(12-2)5-8(6)9(10)11;1-7-3-4-9(11-2)5-8(7)6-10;1-7-2-3-8-4-5-10-9(8)6-7;1-7-4-5-8(12-2)6-9(7)13(3,10)11;1-5-2-3-6(9)4-7(5)8(10)11;1-5-2-3-7-6(4-5)8(9)10-11-7;1-6-3-4-7(12-2)5-8(6)13(9,10)11;1-6-4-2-3-5-7(6)8(9)10;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-3-5-8(9-2)6-4-7;1-5-2-3-6(8)4-7(5)12(9,10)11;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)11(8,9)10;8-7(9)6-4-2-1-3-5-6;1-5-2-3-6(7)4-8-5;1-4-2-3-5(6)7-4/h2-6H,1H3,(H2,11,12);2-5H,1H3,(H2,10,11,12,13);2-5H,1H3,(H,10,11,12);3-5H,1-2H3,(H2,10,11);3-5H,6,10H2,1-2H3;2-3,6,10H,4-5H2,1H3;4-6H,1-3H3;2-4H,1H3,(H2,10,11);2-4H,1H3,(H2,9,10);3-5H,1-2H3,(H2,9,10,11);2-5H,1H3,(H2,9,10);22-5H,6,9H2,1H3;3-6H,1-2H3;2-4H,1H3,(H2,9,10,11);2-4H,9H2,1H3;22-5H,1H3;2-5H,1H3,(H2,8,9,10);1-5H,(H2,8,9);2-4H,1H3;2-3H,1H3
InChIKey	KICIRVQXXVUGKW-UHFFFAOYSA-N
XLogP	35.60
TPSA	773.52 Å²
H-Bond Donors	17
H-Bond Acceptors	34
Rotatable Bonds	18
Heavy Atoms	228
Complexity	—

Rule	Value
MW ≤ 500	3331.13
LogP ≤ 5	35.60
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

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