3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide

C53H52Br3N5O14S4 — CID 157256433

IUPAC3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
SMILESCOC(=O)c1cc(Br)cc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(Br)cc(C(=O)O)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(S(C)(=O)=O)c2)nc1.Cc1ccc(CNC(=O)c2cc(Br)cc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C21H21N3O3S.C15H15BrN2O3S.C9H9BrO4S.C8H7BrO4S/c1-14-4-7-20(23-11-14)17-8-18(10-19(9-17)28(3,26)27)21(25)24-13-16-6-5-15(2)22-12-16;1-10-3-4-11(8-17-10)9-18-15(19)12-5-13(16)7-14(6-12)22(2,20)21;1-14-9(11)6-3-7(10)5-8(4-6)15(2,12)13;1-14(12,13)7-3-5(8(10)11)2-6(9)4-7/h4-12H,13H2,1-3H3,(H,24,25);3-8H,9H2,1-2H3,(H,18,19);3-5H,1-2H3;2-4H,1H3,(H,10,11)
InChIKeyAWYFUPOKUNOUSS-UHFFFAOYSA-N
MW1351.00 g/mol
LogP8.77
Rot. Bonds13

About 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide

3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide (PubChem CID 157256433) has the molecular formula C53H52Br3N5O14S4 and a molecular weight of 1351.00 g/mol. Its IUPAC name is 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
PubChem CID157256433
Molecular FormulaC53H52Br3N5O14S4
Molecular Weight1351.00 g/mol
Exact Mass1346.99
IUPAC Name3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
SMILESCOC(=O)c1cc(Br)cc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(Br)cc(C(=O)O)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(S(C)(=O)=O)c2)nc1.Cc1ccc(CNC(=O)c2cc(Br)cc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C21H21N3O3S.C15H15BrN2O3S.C9H9BrO4S.C8H7BrO4S/c1-14-4-7-20(23-11-14)17-8-18(10-19(9-17)28(3,26)27)21(25)24-13-16-6-5-15(2)22-12-16;1-10-3-4-11(8-17-10)9-18-15(19)12-5-13(16)7-14(6-12)22(2,20)21;1-14-9(11)6-3-7(10)5-8(4-6)15(2,12)13;1-14(12,13)7-3-5(8(10)11)2-6(9)4-7/h4-12H,13H2,1-3H3,(H,24,25);3-8H,9H2,1-2H3,(H,18,19);3-5H,1-2H3;2-4H,1H3,(H,10,11)
InChIKeyAWYFUPOKUNOUSS-UHFFFAOYSA-N
XLogP8.77
TPSA297.03 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.00
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide with MolForge

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Related Compounds

3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-pyridin-4-ylbenzamide
CID 45136907
3-(2-hydroxyphenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959971
3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 45136905
3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;methyl 3-bromo-5-(1,2-dihydroxyethyl)benzoate;methyl 3-bromo-5-ethenylbenzoate;methyl 3-bromo-5-formylbenzoate;methyl 3-(2-cyano-4-methylphenyl)-5-(1,2-dihydroxyethyl)benzoate
CID 161236097
3-(5-methyl-2-pyridinyl)-5-methylsulfanyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 162600667
3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 59539601
3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959958
3-N,3-N-dimethyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,3-dicarboxamide
CID 58188040
3-[hydroxy(phenyl)methyl]-5-(5-methyl-2-pyridinyl)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 67523209
3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 45137636
N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid
CID 160908906
ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate
CID 143600440

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
The IUPAC name of 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide (CID 157256433) is 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
The canonical SMILES for 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide is COC(=O)c1cc(Br)cc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(Br)cc(C(=O)O)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(S(C)(=O)=O)c2)nc1.Cc1ccc(CNC(=O)c2cc(Br)cc(S(C)(=O)=O)c2)cn1.
What is the InChIKey of 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
The InChIKey is AWYFUPOKUNOUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S.C15H15BrN2O3S.C9H9BrO4S.C8H7BrO4S/c1-14-4-7-20(23-11-14)17-8-18(10-19(9-17)28(3,26)27)21(25)24-13-16-6-5-15(2)22-12-16;1-10-3-4-11(8-17-10)9-18-15(19)12-5-13(16)7-14(6-12)22(2,20)21;1-14-9(11)6-3-7(10)5-8(4-6)15(2,12)13;1-14(12,13)7-3-5(8(10)11)2-6(9)4-7/h4-12H,13H2,1-3H3,(H,24,25);3-8H,9H2,1-2H3,(H,18,19);3-5H,1-2H3;2-4H,1H3,(H,10,11).
What are the key properties of 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide has a molecular weight of 1351.00 g/mol, XLogP of 8.77, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 157256433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).