3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid

C18H19ClN2O5S — CID 173373112

IUPAC3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid
SMILESCc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)NCC(C)C(=O)O)c1
InChIInChI=1S/C18H19ClN2O5S/c1-11-4-3-5-14(8-11)27(25,26)21-16-7-6-13(19)9-15(16)17(22)20-10-12(2)18(23)24/h3-9,12,21H,10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyWLJPBUZCYUKRBB-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.90
Rot. Bonds7

About 3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid

3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid (PubChem CID 173373112) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid
PubChem CID173373112
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid
SMILESCc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)NCC(C)C(=O)O)c1
InChIInChI=1S/C18H19ClN2O5S/c1-11-4-3-5-14(8-11)27(25,26)21-16-7-6-13(19)9-15(16)17(22)20-10-12(2)18(23)24/h3-9,12,21H,10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyWLJPBUZCYUKRBB-UHFFFAOYSA-N
XLogP2.90
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-hydroxyphenyl)-3-methylbenzenesulfonamide
CID 81433189
N-(2,4-dichlorophenyl)-2-[(3-methylphenyl)sulfonylamino]benzamide
CID 158200671
N-(2-benzoyl-4-methylphenyl)-3-chlorobenzenesulfonamide
CID 91653506
3-[(2,4-dichlorobenzoyl)amino]-2-methylpropanoic acid
CID 62676717
5-chloro-2-(methanesulfonamido)-N-[2-(methylamino)propyl]benzamide
CID 120831052
2-[(3-chlorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 11724797
3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid
CID 119237314
N-(2-acetylphenyl)-3-methylbenzenesulfonamide
CID 24694730
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(2-phenyl-3-sulfanylphenyl)benzamide
CID 22495835
5-chloro-2-(methanesulfonamido)-N-(3-methylphenyl)benzamide
CID 49191937
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid (CID 173373112) is 3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid is Cc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)NCC(C)C(=O)O)c1.
What is the InChIKey of 3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid?
The InChIKey is WLJPBUZCYUKRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-11-4-3-5-14(8-11)27(25,26)21-16-7-6-13(19)9-15(16)17(22)20-10-12(2)18(23)24/h3-9,12,21H,10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid?
3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid has a molecular weight of 410.88 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[(3-methylphenyl)sulfonylamino]benzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 173373112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).