(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

C24H31N3O5S2 — CID 28562114

IUPAC(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H31N3O5S2/c28-24(21-8-7-17-27(19-21)34(31,32)22-9-3-1-4-10-22)25-18-20-11-13-23(14-12-20)33(29,30)26-15-5-2-6-16-26/h1,3-4,9-14,21H,2,5-8,15-19H2,(H,25,28)/t21-/m0/s1
InChIKeyZGIBWHICUNLXRK-NRFANRHFSA-N
MW505.66 g/mol
LogP2.58
Rot. Bonds7

About (3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 28562114) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
PubChem CID28562114
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H31N3O5S2/c28-24(21-8-7-17-27(19-21)34(31,32)22-9-3-1-4-10-22)25-18-20-11-13-23(14-12-20)33(29,30)26-15-5-2-6-16-26/h1,3-4,9-14,21H,2,5-8,15-19H2,(H,25,28)/t21-/m0/s1
InChIKeyZGIBWHICUNLXRK-NRFANRHFSA-N
XLogP2.58
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562311
(3S)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562313
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827
(3R)-1-(benzenesulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 100659745
1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874935
1-(benzenesulfonyl)-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 58702020
(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 38741196
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861826
1-(4-chlorophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874836

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (CID 28562114) is (3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is ZGIBWHICUNLXRK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c28-24(21-8-7-17-27(19-21)34(31,32)22-9-3-1-4-10-22)25-18-20-11-13-23(14-12-20)33(29,30)26-15-5-2-6-16-26/h1,3-4,9-14,21H,2,5-8,15-19H2,(H,25,28)/t21-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 28562114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).