3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid

C19H21NO5S — CID 119220917

IUPAC3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC(C)CC(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-13-3-9-17(10-4-13)26(24,25)12-15-5-7-16(8-6-15)19(23)20-14(2)11-18(21)22/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyNCXNLXWXNTXCMM-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.56
Rot. Bonds7

About 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid

3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid (PubChem CID 119220917) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid
PubChem CID119220917
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC(C)CC(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-13-3-9-17(10-4-13)26(24,25)12-15-5-7-16(8-6-15)19(23)20-14(2)11-18(21)22/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyNCXNLXWXNTXCMM-UHFFFAOYSA-N
XLogP2.56
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide
CID 78889210
3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid
CID 119220935
4-(benzenesulfonylmethyl)-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 55757536
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
N-[(2R)-2-(ethylamino)propyl]-4-[(4-methylphenyl)sulfonylmethyl]benzamide
CID 120654941
4-ethyl-N'-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]benzohydrazide
CID 78888892
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119221019
N-(1-amino-2,3-dimethylbutan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide;hydrochloride
CID 119605692
3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 43360766
4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 78889026
3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid
CID 119191122

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid?
The IUPAC name of 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid (CID 119220917) is 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC(C)CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid?
The InChIKey is NCXNLXWXNTXCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13-3-9-17(10-4-13)26(24,25)12-15-5-7-16(8-6-15)19(23)20-14(2)11-18(21)22/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid?
3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 119220917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).