[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C22H31N3O4S — CID 55941516

IUPAC[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H31N3O4S/c1-17-6-8-19(9-7-17)30(28,29)25-14-4-5-20(25)22(27)24-15-10-18(11-16-24)21(26)23-12-2-3-13-23/h6-9,18,20H,2-5,10-16H2,1H3/t20-/m0/s1
InChIKeyUXHBPVCZYJLIFK-FQEVSTJZSA-N
MW433.57 g/mol
LogP2.01
Rot. Bonds4

About [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 55941516) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID55941516
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H31N3O4S/c1-17-6-8-19(9-7-17)30(28,29)25-14-4-5-20(25)22(27)24-15-10-18(11-16-24)21(26)23-12-2-3-13-23/h6-9,18,20H,2-5,10-16H2,1H3/t20-/m0/s1
InChIKeyUXHBPVCZYJLIFK-FQEVSTJZSA-N
XLogP2.01
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 60607994
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24618166
azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
CID 24604648
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553
methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 95118069
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone
CID 38028783
N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide
CID 41411500
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 55941516) is [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UXHBPVCZYJLIFK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-17-6-8-19(9-7-17)30(28,29)25-14-4-5-20(25)22(27)24-15-10-18(11-16-24)21(26)23-12-2-3-13-23/h6-9,18,20H,2-5,10-16H2,1H3/t20-/m0/s1.
What are the key properties of [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 433.57 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 55941516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).