(3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C20H23N3O4S2 — CID 31942883

IUPAC(3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H23N3O4S2/c1-2-11-21-20(25)16-8-3-4-9-17(16)22-19(24)15-7-5-12-23(14-15)29(26,27)18-10-6-13-28-18/h2-4,6,8-10,13,15H,1,5,7,11-12,14H2,(H,21,25)(H,22,24)/t15-/m0/s1
InChIKeyYZNFZTVMNWLGNT-HNNXBMFYSA-N
MW433.56 g/mol
LogP2.70
Rot. Bonds7

About (3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 31942883) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID31942883
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name(3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H23N3O4S2/c1-2-11-21-20(25)16-8-3-4-9-17(16)22-19(24)15-7-5-12-23(14-15)29(26,27)18-10-6-13-28-18/h2-4,6,8-10,13,15H,1,5,7,11-12,14H2,(H,21,25)(H,22,24)/t15-/m0/s1
InChIKeyYZNFZTVMNWLGNT-HNNXBMFYSA-N
XLogP2.70
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 31942881
(3S)-N-[2-(propan-2-ylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 31942892
1-(4-chlorophenyl)sulfonyl-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 24622856
(3S)-1-(dimethylsulfamoyl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 94019369
N-(2-benzylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43013553
(3R)-N'-(2-fluorobenzoyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 9084777
(3R)-1-(4-chlorobenzoyl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 39996060
1-[(2,6-dichlorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43923606
N-(2,5-dimethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826177
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(propylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 25492914
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
1-[(4-methylphenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43923600

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 31942883) is (3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is YZNFZTVMNWLGNT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-2-11-21-20(25)16-8-3-4-9-17(16)22-19(24)15-7-5-12-23(14-15)29(26,27)18-10-6-13-28-18/h2-4,6,8-10,13,15H,1,5,7,11-12,14H2,(H,21,25)(H,22,24)/t15-/m0/s1.
What are the key properties of (3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 31942883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).