5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate

C18H20NO4S- — CID 7040597

IUPAC5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1
InChIInChI=1S/C18H21NO4S/c1-3-4-5-14-7-9-15(10-8-14)19-24(22,23)16-11-6-13(2)17(12-16)18(20)21/h6-12,19H,3-5H2,1-2H3,(H,20,21)/p-1
InChIKeyOTSNMUDJXINAKM-UHFFFAOYSA-M
MW346.43 g/mol
LogP2.50
Rot. Bonds7

About 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate

5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate (PubChem CID 7040597) has the molecular formula C18H20NO4S- and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Name5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
PubChem CID7040597
Molecular FormulaC18H20NO4S-
Molecular Weight346.43 g/mol
Exact Mass346.11
IUPAC Name5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1
InChIInChI=1S/C18H21NO4S/c1-3-4-5-14-7-9-15(10-8-14)19-24(22,23)16-11-6-13(2)17(12-16)18(20)21/h6-12,19H,3-5H2,1-2H3,(H,20,21)/p-1
InChIKeyOTSNMUDJXINAKM-UHFFFAOYSA-M
XLogP2.50
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 97185318
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 40795564
5-[(4-butylphenyl)sulfamoyl]-2-chlorobenzamide
CID 78785926
5-[(4-chlorophenyl)sulfamoyl]-2-methylbenzoate
CID 5017065
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-[(4-butylphenyl)sulfamoyl]-2-methylbenzamide
CID 55948548
N-(4-butylphenyl)-4-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 53257718
N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 53258539
4-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 25331651
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
5-[(4-butylphenyl)sulfamoyl]-2-methyl-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 124737641
4-butyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 19683735

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate?
The IUPAC name of 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate (CID 7040597) is 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate?
The canonical SMILES for 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate is CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1.
What is the InChIKey of 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate?
The InChIKey is OTSNMUDJXINAKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO4S/c1-3-4-5-14-7-9-15(10-8-14)19-24(22,23)16-11-6-13(2)17(12-16)18(20)21/h6-12,19H,3-5H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate?
5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate has a molecular weight of 346.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 7040597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).