(3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide

C25H31N3O4S — CID 92729651

IUPAC(3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
SMILESC=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)C1
InChIInChI=1S/C25H31N3O4S/c1-4-14-26-24(29)21-8-6-15-28(17-21)25(30)20-7-5-9-22(16-20)27-33(31,32)23-12-10-19(11-13-23)18(2)3/h4-5,7,9-13,16,18,21,27H,1,6,8,14-15,17H2,2-3H3,(H,26,29)/t21-/m0/s1
InChIKeyDTMOCDXCPIIZHH-NRFANRHFSA-N
MW469.61 g/mol
LogP3.77
Rot. Bonds8

About (3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide

(3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide (PubChem CID 92729651) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
PubChem CID92729651
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
SMILESC=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)C1
InChIInChI=1S/C25H31N3O4S/c1-4-14-26-24(29)21-8-6-15-28(17-21)25(30)20-7-5-9-22(16-20)27-33(31,32)23-12-10-19(11-13-23)18(2)3/h4-5,7,9-13,16,18,21,27H,1,6,8,14-15,17H2,2-3H3,(H,26,29)/t21-/m0/s1
InChIKeyDTMOCDXCPIIZHH-NRFANRHFSA-N
XLogP3.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 46387326
(3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 92729647
N-(3-methylbutyl)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide
CID 20973961
1-[4-[(4-tert-butylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 50826798
N-benzyl-1-[3-[(4-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 50830133
(3S)-1-[3-[(2-chlorobenzoyl)amino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 92729383
N-(2-methoxyethyl)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide
CID 20973983
(3S)-N-(3-methylbutyl)-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729549
1-[3-(benzenesulfonamido)benzoyl]-N-cycloheptylpiperidine-3-carboxamide
CID 46387322
(3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 92729572
(3S)-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxamide
CID 92729695
(3S)-1-(4-acetamidobenzoyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 92728970

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide (CID 92729651) is (3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide is C=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)C1.
What is the InChIKey of (3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide?
The InChIKey is DTMOCDXCPIIZHH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-4-14-26-24(29)21-8-6-15-28(17-21)25(30)20-7-5-9-22(16-20)27-33(31,32)23-12-10-19(11-13-23)18(2)3/h4-5,7,9-13,16,18,21,27H,1,6,8,14-15,17H2,2-3H3,(H,26,29)/t21-/m0/s1.
What are the key properties of (3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide?
(3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide is sourced from PubChem (CID 92729651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).