5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid

C19H21NO5S — CID 120537846

IUPAC5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)O)c1
InChIInChI=1S/C19H21NO5S/c1-12(2)26(24,25)15-7-5-14(6-8-15)11-18(21)20-17-9-4-13(3)10-16(17)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyHKBXOPLGESUPSX-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.06
Rot. Bonds6

About 5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid

5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid (PubChem CID 120537846) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid
PubChem CID120537846
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)O)c1
InChIInChI=1S/C19H21NO5S/c1-12(2)26(24,25)15-7-5-14(6-8-15)11-18(21)20-17-9-4-13(3)10-16(17)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyHKBXOPLGESUPSX-UHFFFAOYSA-N
XLogP3.06
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61159065
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid
CID 171703682
2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114828
2-[[2-(3-methoxyphenyl)acetyl]amino]-5-methylbenzoic acid
CID 43823093
N-(4-bromophenyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838362
3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528412
N-(1,3-dioxoisoindol-4-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838342
N-(1,2-dihydroacenaphthylen-5-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838382
N-(2,4-dimethylphenyl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 100787996
ethyl 5-phenyl-3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate
CID 16837962
5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
CID 62999145
N-[(2-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 110771426

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid (CID 120537846) is 5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid is Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid?
The InChIKey is HKBXOPLGESUPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-12(2)26(24,25)15-7-5-14(6-8-15)11-18(21)20-17-9-4-13(3)10-16(17)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid?
5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 120537846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).