methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate

C20H22N2O5S — CID 8765077

IUPACmethyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22N2O5S/c1-27-20(24)15-10-12-16(13-11-15)21-19(23)18-9-5-6-14-22(18)28(25,26)17-7-3-2-4-8-17/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyNTGNRFHIADQBOP-GOSISDBHSA-N
MW402.47 g/mol
LogP2.66
Rot. Bonds5

About methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate

methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate (PubChem CID 8765077) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate
PubChem CID8765077
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22N2O5S/c1-27-20(24)15-10-12-16(13-11-15)21-19(23)18-9-5-6-14-22(18)28(25,26)17-7-3-2-4-8-17/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyNTGNRFHIADQBOP-GOSISDBHSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
1-(benzenesulfonyl)-N-(4-tert-butylphenyl)piperidine-2-carboxamide
CID 2928504
(2S)-1-(benzenesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
CID 2648500
methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate
CID 43059754
1-(benzenesulfonyl)-N-(4-cyanophenyl)piperidine-2-carboxamide
CID 18077712
1-(benzenesulfonyl)-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]pyrrolidine-2-carboxamide
CID 43059447
(2S)-1-(benzenesulfonyl)-N-(3,5-dimethylphenyl)piperidine-2-carboxamide
CID 2648510
(2R)-1-(benzenesulfonyl)-N-[4-(difluoromethoxy)phenyl]piperidine-2-carboxamide
CID 2648529
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-2-carboxamide
CID 2648526
1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 46588184
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate (CID 8765077) is methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate?
The InChIKey is NTGNRFHIADQBOP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-27-20(24)15-10-12-16(13-11-15)21-19(23)18-9-5-6-14-22(18)28(25,26)17-7-3-2-4-8-17/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,21,23)/t18-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate?
methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 8765077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).