(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide

C21H33N3O4S — CID 95880491

IUPAC(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC[C@H](C)N3CCCC3)C2)cc1
InChIInChI=1S/C21H33N3O4S/c1-17(23-13-3-4-14-23)11-12-22-21(25)18-6-5-15-24(16-18)29(26,27)20-9-7-19(28-2)8-10-20/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyUXCTVYTWFLYPFN-ROUUACIJSA-N
MW423.58 g/mol
LogP2.09
Rot. Bonds8

About (3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide

(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide (PubChem CID 95880491) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide
PubChem CID95880491
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC[C@H](C)N3CCCC3)C2)cc1
InChIInChI=1S/C21H33N3O4S/c1-17(23-13-3-4-14-23)11-12-22-21(25)18-6-5-15-24(16-18)29(26,27)20-9-7-19(28-2)8-10-20/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyUXCTVYTWFLYPFN-ROUUACIJSA-N
XLogP2.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide
CID 95880492
1-(4-methoxyphenyl)sulfonyl-N-(4-methylpentyl)piperidine-3-carboxamide
CID 134023366
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 9302223
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 40917737
(3R)-N-(2-amino-2-oxoethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9297102
(3R)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6549496
(3R)-1-(4-methoxyphenyl)sulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 9207700
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827
1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 55511669
1-(4-bromophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 24637927
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide (CID 95880491) is (3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC[C@H](C)N3CCCC3)C2)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide?
The InChIKey is UXCTVYTWFLYPFN-ROUUACIJSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-17(23-13-3-4-14-23)11-12-22-21(25)18-6-5-15-24(16-18)29(26,27)20-9-7-19(28-2)8-10-20/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,22,25)/t17-,18-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide?
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide is sourced from PubChem (CID 95880491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).