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

C25H31N3O4S — CID 663027

IUPAC(2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O4S/c1-19-9-11-22(12-10-19)33(31,32)27-16-13-21(14-17-27)25(30)28-15-5-8-23(28)24(29)26-18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21,23H,5,8,13-18H2,1H3,(H,26,29)/t23-/m0/s1
InChIKeyVGFSKMINUGUOAQ-QHCPKHFHSA-N
MW469.61 g/mol
LogP2.70
Rot. Bonds6

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

(2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 663027) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID663027
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O4S/c1-19-9-11-22(12-10-19)33(31,32)27-16-13-21(14-17-27)25(30)28-15-5-8-23(28)24(29)26-18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21,23H,5,8,13-18H2,1H3,(H,26,29)/t23-/m0/s1
InChIKeyVGFSKMINUGUOAQ-QHCPKHFHSA-N
XLogP2.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (CID 663027) is (2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCc3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is VGFSKMINUGUOAQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-19-9-11-22(12-10-19)33(31,32)27-16-13-21(14-17-27)25(30)28-15-5-8-23(28)24(29)26-18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21,23H,5,8,13-18H2,1H3,(H,26,29)/t23-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 663027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).