(2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide

C22H31N3O6S2 — CID 662979

IUPAC(2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NC3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C22H31N3O6S2/c1-16-4-6-19(7-5-16)33(30,31)24-12-8-17(9-13-24)22(27)25-11-2-3-20(25)21(26)23-18-10-14-32(28,29)15-18/h4-7,17-18,20H,2-3,8-15H2,1H3,(H,23,26)/t18?,20-/m0/s1
InChIKeyZNGSWWBLRUGTDZ-IJHRGXPZSA-N
MW497.64 g/mol
LogP0.69
Rot. Bonds5

About (2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 662979) has the molecular formula C22H31N3O6S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID662979
Molecular FormulaC22H31N3O6S2
Molecular Weight497.64 g/mol
Exact Mass497.17
IUPAC Name(2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NC3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C22H31N3O6S2/c1-16-4-6-19(7-5-16)33(30,31)24-12-8-17(9-13-24)22(27)25-11-2-3-20(25)21(26)23-18-10-14-32(28,29)15-18/h4-7,17-18,20H,2-3,8-15H2,1H3,(H,23,26)/t18?,20-/m0/s1
InChIKeyZNGSWWBLRUGTDZ-IJHRGXPZSA-N
XLogP0.69
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (CID 662979) is (2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NC3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of (2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is ZNGSWWBLRUGTDZ-IJHRGXPZSA-N. The full InChI is InChI=1S/C22H31N3O6S2/c1-16-4-6-19(7-5-16)33(30,31)24-12-8-17(9-13-24)22(27)25-11-2-3-20(25)21(26)23-18-10-14-32(28,29)15-18/h4-7,17-18,20H,2-3,8-15H2,1H3,(H,23,26)/t18?,20-/m0/s1.
What are the key properties of (2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,1-dioxothiolan-3-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 662979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).