3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid

C17H17NO6S2 — CID 123109700

IUPAC3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H17NO6S2/c1-12-5-7-15(8-6-12)26(23,24)18-16(19)11-25(22)10-13-3-2-4-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyCFOHSECZFAYHBZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.45
Rot. Bonds7

About 3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid

3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123109700) has the molecular formula C17H17NO6S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123109700
Molecular FormulaC17H17NO6S2
Molecular Weight395.46 g/mol
Exact Mass395.05
IUPAC Name3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H17NO6S2/c1-12-5-7-15(8-6-12)26(23,24)18-16(19)11-25(22)10-13-3-2-4-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyCFOHSECZFAYHBZ-UHFFFAOYSA-N
XLogP1.45
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109615
3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109622
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109670
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123109907
N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123479
2-[(R)-benzylsulfinyl]-N-(4-methylphenyl)acetamide
CID 95169335
3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109681
3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
CID 123109722
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123109700) is 3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid is Cc1ccc(S(=O)(=O)NC(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is CFOHSECZFAYHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S2/c1-12-5-7-15(8-6-12)26(23,24)18-16(19)11-25(22)10-13-3-2-4-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).