(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide

C22H33N3O4S — CID 7006952

IUPAC(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCC(C)C)CC2)cc1
InChIInChI=1S/C22H33N3O4S/c1-16(2)15-23-21(26)20-5-4-12-25(20)22(27)18-10-13-24(14-11-18)30(28,29)19-8-6-17(3)7-9-19/h6-9,16,18,20H,4-5,10-15H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyJDKYOROUKHZHNQ-FQEVSTJZSA-N
MW435.59 g/mol
LogP2.16
Rot. Bonds6

About (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 7006952) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID7006952
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCC(C)C)CC2)cc1
InChIInChI=1S/C22H33N3O4S/c1-16(2)15-23-21(26)20-5-4-12-25(20)22(27)18-10-13-24(14-11-18)30(28,29)19-8-6-17(3)7-9-19/h6-9,16,18,20H,4-5,10-15H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyJDKYOROUKHZHNQ-FQEVSTJZSA-N
XLogP2.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 7006952) is (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCC(C)C)CC2)cc1.
What is the InChIKey of (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is JDKYOROUKHZHNQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-16(2)15-23-21(26)20-5-4-12-25(20)22(27)18-10-13-24(14-11-18)30(28,29)19-8-6-17(3)7-9-19/h6-9,16,18,20H,4-5,10-15H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7006952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).