methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate

C20H22N2O5S — CID 2971915

IUPACmethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H22N2O5S/c1-27-20(24)17-11-5-6-12-18(17)21-19(23)15-8-7-13-22(14-15)28(25,26)16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,23)
InChIKeyNQKNOZZNAVHUCD-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.51
Rot. Bonds5

About methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate

methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 2971915) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate
PubChem CID2971915
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H22N2O5S/c1-27-20(24)17-11-5-6-12-18(17)21-19(23)15-8-7-13-22(14-15)28(25,26)16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,23)
InChIKeyNQKNOZZNAVHUCD-UHFFFAOYSA-N
XLogP2.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
2-(3,5-Dimethylpiperidino)-5-[(phenylsulfonyl)amino]benzoic acid
CID 2804709
N-(o-Carboxyphenyl)-2-oxo-1-phenyl-4-pyrrolidinecarboxamide
CID 217791
3-[(dimethylamino)sulfonyl]-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}benzamide
CID 992258
Methyl 4-({[1-(methylsulfonyl)piperidin-3-yl]carbonyl}amino)benzoate
CID 4234809
Methyl 2-(4-acetamidobenzenesulfonamido)benzoate
CID 726578
N-methyl-2-({3-[(4-methylpiperidin-1-yl)sulfonyl]benzoyl}amino)benzamide
CID 3237637
Ethyl 2-((2-((methylsulphonyl)amino)benzoyl)amino)benzoate
CID 1266830
2-{[3-(1-Azepanylsulfonyl)-4-methylbenzoyl]amino}benzoic acid
CID 1316696
Dimethyl 2,2'-(malonylbis(azanediyl))dibenzoate
CID 1878977
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
Methyl 4-[(3-sulfamoylphenyl)carbamoyl]benzoate
CID 24854952

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate (CID 2971915) is methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is NQKNOZZNAVHUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-27-20(24)17-11-5-6-12-18(17)21-19(23)15-8-7-13-22(14-15)28(25,26)16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,23).
What are the key properties of methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate?
methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 2971915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).