2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid

C21H19N3O5S — CID 118158424

IUPAC2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)ccc1C(=O)O
InChIInChI=1S/C21H19N3O5S/c1-14-11-18(8-9-19(14)21(26)27)30(28,29)23-12-15-4-6-16(7-5-15)20(25)24-17-3-2-10-22-13-17/h2-11,13,23H,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyTZHYZEJSTBDNCH-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.82
Rot. Bonds7

About 2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid

2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid (PubChem CID 118158424) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid
PubChem CID118158424
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)ccc1C(=O)O
InChIInChI=1S/C21H19N3O5S/c1-14-11-18(8-9-19(14)21(26)27)30(28,29)23-12-15-4-6-16(7-5-15)20(25)24-17-3-2-10-22-13-17/h2-11,13,23H,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyTZHYZEJSTBDNCH-UHFFFAOYSA-N
XLogP2.82
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[4-(4-hydroxyphenyl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70661029
4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 50912860
4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 50915038
4-[[[4-[3-(2-aminoethoxy)propyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70659860
4-[[[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70655448
4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 67641494
N-(3-methoxyphenyl)-4-(pyridin-4-ylmethylsulfamoyl)benzamide
CID 109060995
4-(benzylsulfamoyl)-N-(3,4-dimethylphenyl)benzamide
CID 109060594
N-(3-cyanophenyl)-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109060943
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
4-[4-(benzylsulfamoyl)phenyl]-N-phenylbenzamide
CID 46385849
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(5-chloro-3-pyridinyl)benzamide
CID 50913581

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid (CID 118158424) is 2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid is Cc1cc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid?
The InChIKey is TZHYZEJSTBDNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-14-11-18(8-9-19(14)21(26)27)30(28,29)23-12-15-4-6-16(7-5-15)20(25)24-17-3-2-10-22-13-17/h2-11,13,23H,12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid?
2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid has a molecular weight of 425.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 118158424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).