1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine

C76H94BrClF3N7O11S5 — CID 157378905

IUPAC1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine
SMILESC.CNC(=O)c1cccc(C)c1.Cc1ccc(S(C)(=O)=O)nc1.Cc1ccc(S(N)(=O)=O)nc1.Cc1cccc(Br)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(Cl)c1.Cc1cccc(N(C)C)n1.Cc1cccc(S(C)(=O)=O)c1.Cc1cccc(S(C)(=O)=O)c1.Cc1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C9H11NO.C8H7F3.C8H12N2.2C8H10O2S.C7H7Br.C7H7Cl.2C7H9NO2S.C6H8N2O2S.CH4/c1-7-4-3-5-8(6-7)9(11)10-2;1-6-3-2-4-7(5-6)8(9,10)11;1-7-5-4-6-8(9-7)10(2)3;2*1-7-4-3-5-8(6-7)11(2,9)10;2*1-6-3-2-4-7(8)5-6;1-6-3-4-8-7(5-6)11(2,9)10;1-6-3-4-7(8-5-6)11(2,9)10;1-5-2-3-6(8-4-5)11(7,9)10;/h3-6H,1-2H3,(H,10,11);2-5H,1H3;4-6H,1-3H3;2*3-6H,1-2H3;2*2-5H,1H3;2*3-5H,1-2H3;2-4H,1H3,(H2,7,9,10);1H4
InChIKeyBKQJGYFHGLALBQ-UHFFFAOYSA-N
MW1614.31 g/mol
LogP16.29
Rot. Bonds7

About 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine

1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine (PubChem CID 157378905) has the molecular formula C76H94BrClF3N7O11S5 and a molecular weight of 1614.31 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine.

Molecular Properties

Compound Name1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine
PubChem CID157378905
Molecular FormulaC76H94BrClF3N7O11S5
Molecular Weight1614.31 g/mol
Exact Mass1611.44
IUPAC Name1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine
SMILESC.CNC(=O)c1cccc(C)c1.Cc1ccc(S(C)(=O)=O)nc1.Cc1ccc(S(N)(=O)=O)nc1.Cc1cccc(Br)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(Cl)c1.Cc1cccc(N(C)C)n1.Cc1cccc(S(C)(=O)=O)c1.Cc1cccc(S(C)(=O)=O)c1.Cc1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C9H11NO.C8H7F3.C8H12N2.2C8H10O2S.C7H7Br.C7H7Cl.2C7H9NO2S.C6H8N2O2S.CH4/c1-7-4-3-5-8(6-7)9(11)10-2;1-6-3-2-4-7(5-6)8(9,10)11;1-7-5-4-6-8(9-7)10(2)3;2*1-7-4-3-5-8(6-7)11(2,9)10;2*1-6-3-2-4-7(8)5-6;1-6-3-4-8-7(5-6)11(2,9)10;1-6-3-4-7(8-5-6)11(2,9)10;1-5-2-3-6(8-4-5)11(7,9)10;/h3-6H,1-2H3,(H,10,11);2-5H,1H3;4-6H,1-3H3;2*3-6H,1-2H3;2*2-5H,1H3;2*3-5H,1-2H3;2-4H,1H3,(H2,7,9,10);1H4
InChIKeyBKQJGYFHGLALBQ-UHFFFAOYSA-N
XLogP16.29
TPSA280.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.31
LogP ≤ 516.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine?
The IUPAC name of 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine (CID 157378905) is 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine.
What is the SMILES notation for 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine?
The canonical SMILES for 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine is C.CNC(=O)c1cccc(C)c1.Cc1ccc(S(C)(=O)=O)nc1.Cc1ccc(S(N)(=O)=O)nc1.Cc1cccc(Br)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(Cl)c1.Cc1cccc(N(C)C)n1.Cc1cccc(S(C)(=O)=O)c1.Cc1cccc(S(C)(=O)=O)c1.Cc1ccnc(S(C)(=O)=O)c1.
What is the InChIKey of 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine?
The InChIKey is BKQJGYFHGLALBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C8H7F3.C8H12N2.2C8H10O2S.C7H7Br.C7H7Cl.2C7H9NO2S.C6H8N2O2S.CH4/c1-7-4-3-5-8(6-7)9(11)10-2;1-6-3-2-4-7(5-6)8(9,10)11;1-7-5-4-6-8(9-7)10(2)3;2*1-7-4-3-5-8(6-7)11(2,9)10;2*1-6-3-2-4-7(8)5-6;1-6-3-4-8-7(5-6)11(2,9)10;1-6-3-4-7(8-5-6)11(2,9)10;1-5-2-3-6(8-4-5)11(7,9)10;/h3-6H,1-2H3,(H,10,11);2-5H,1H3;4-6H,1-3H3;2*3-6H,1-2H3;2*2-5H,1H3;2*3-5H,1-2H3;2-4H,1H3,(H2,7,9,10);1H4.
What are the key properties of 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine?
1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine has a molecular weight of 1614.31 g/mol, XLogP of 16.29, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene;1-chloro-3-methylbenzene;N,3-dimethylbenzamide;methane;bis(1-methyl-3-methylsulfonylbenzene);4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;5-methylpyridine-2-sulfonamide;1-methyl-3-(trifluoromethyl)benzene;N,N,6-trimethylpyridin-2-amine is sourced from PubChem (CID 157378905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).