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

C24H29N3O4S — CID 92729647

IUPAC(3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
SMILESC=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3C)c2)C1
InChIInChI=1S/C24H29N3O4S/c1-4-12-25-23(28)20-8-6-13-27(16-20)24(29)19-7-5-9-21(15-19)26-32(30,31)22-11-10-17(2)14-18(22)3/h4-5,7,9-11,14-15,20,26H,1,6,8,12-13,16H2,2-3H3,(H,25,28)/t20-/m0/s1
InChIKeyAHNWWPLWDAQBTD-FQEVSTJZSA-N
MW455.58 g/mol
LogP3.26
Rot. Bonds7

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

(3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide (PubChem CID 92729647) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is (3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
PubChem CID92729647
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name(3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
SMILESC=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3C)c2)C1
InChIInChI=1S/C24H29N3O4S/c1-4-12-25-23(28)20-8-6-13-27(16-20)24(29)19-7-5-9-21(15-19)26-32(30,31)22-11-10-17(2)14-18(22)3/h4-5,7,9-11,14-15,20,26H,1,6,8,12-13,16H2,2-3H3,(H,25,28)/t20-/m0/s1
InChIKeyAHNWWPLWDAQBTD-FQEVSTJZSA-N
XLogP3.26
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.26
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
N-cyclopentyl-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 50830202
(3S)-1-[3-[(4-propan-2-ylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 92729651
(3S)-N-(3-methylbutyl)-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729549
(3R)-N-(2-methoxyethyl)-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729638
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
1-[4-[(4-tert-butylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 50826798
(3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 92729572
ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 31469286
(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-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide (CID 92729647) is (3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide is C=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3C)c2)C1.
What is the InChIKey of (3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide?
The InChIKey is AHNWWPLWDAQBTD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-4-12-25-23(28)20-8-6-13-27(16-20)24(29)19-7-5-9-21(15-19)26-32(30,31)22-11-10-17(2)14-18(22)3/h4-5,7,9-11,14-15,20,26H,1,6,8,12-13,16H2,2-3H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide?
(3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide is sourced from PubChem (CID 92729647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).