(3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide

C17H22N2O4S — CID 125419378

IUPAC(3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide
SMILESC#C[C@H](COC)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H22N2O4S/c1-3-15(13-23-2)18-17(20)14-8-7-11-19(12-14)24(21,22)16-9-5-4-6-10-16/h1,4-6,9-10,14-15H,7-8,11-13H2,2H3,(H,18,20)/t14-,15-/m1/s1
InChIKeyVIPWKEQQVMNDBI-HUUCEWRRSA-N
MW350.44 g/mol
LogP0.85
Rot. Bonds6

About (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide

(3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide (PubChem CID 125419378) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide
PubChem CID125419378
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide
SMILESC#C[C@H](COC)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H22N2O4S/c1-3-15(13-23-2)18-17(20)14-8-7-11-19(12-14)24(21,22)16-9-5-4-6-10-16/h1,4-6,9-10,14-15H,7-8,11-13H2,2H3,(H,18,20)/t14-,15-/m1/s1
InChIKeyVIPWKEQQVMNDBI-HUUCEWRRSA-N
XLogP0.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120703129
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3R)-1-(benzenesulfonyl)-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100658335
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
(3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 99254445
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
(3R)-1-(benzenesulfonyl)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100659942
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100659950
1-(benzenesulfonyl)-N-[1-(2-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 46437870
N-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414462

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide (CID 125419378) is (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide is C#C[C@H](COC)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide?
The InChIKey is VIPWKEQQVMNDBI-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-15(13-23-2)18-17(20)14-8-7-11-19(12-14)24(21,22)16-9-5-4-6-10-16/h1,4-6,9-10,14-15H,7-8,11-13H2,2H3,(H,18,20)/t14-,15-/m1/s1.
What are the key properties of (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide?
(3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 125419378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).