(2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C22H27N3O4S2 — CID 41183676

IUPAC(2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1
InChIInChI=1S/C22H27N3O4S2/c1-16-5-2-12-24(15-16)31(28,29)18-10-8-17(9-11-18)23-21(26)19-6-3-13-25(19)22(27)20-7-4-14-30-20/h4,7-11,14,16,19H,2-3,5-6,12-13,15H2,1H3,(H,23,26)/t16-,19+/m1/s1
InChIKeyXWRDCTIKSQURRH-APWZRJJASA-N
MW461.61 g/mol
LogP3.41
Rot. Bonds5

About (2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 41183676) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID41183676
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name(2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1
InChIInChI=1S/C22H27N3O4S2/c1-16-5-2-12-24(15-16)31(28,29)18-10-8-17(9-11-18)23-21(26)19-6-3-13-25(19)22(27)20-7-4-14-30-20/h4,7-11,14,16,19H,2-3,5-6,12-13,15H2,1H3,(H,23,26)/t16-,19+/m1/s1
InChIKeyXWRDCTIKSQURRH-APWZRJJASA-N
XLogP3.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2089690
(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55943962
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954
N-[4-(propanoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78887255
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 99860038
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxamide
CID 17218057
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
N-[4-(methylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86922399
(2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55943395
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224174

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 41183676) is (2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1.
What is the InChIKey of (2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is XWRDCTIKSQURRH-APWZRJJASA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-16-5-2-12-24(15-16)31(28,29)18-10-8-17(9-11-18)23-21(26)19-6-3-13-25(19)22(27)20-7-4-14-30-20/h4,7-11,14,16,19H,2-3,5-6,12-13,15H2,1H3,(H,23,26)/t16-,19+/m1/s1.
What are the key properties of (2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 41183676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).