N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C18H26N2O5S2 — CID 5243057

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C18H26N2O5S2/c1-14-3-5-17(6-4-14)27(24,25)20-10-7-15(8-11-20)18(21)19(2)16-9-12-26(22,23)13-16/h3-6,15-16H,7-13H2,1-2H3
InChIKeyLOGGVPWNJIBPQD-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.04
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 5243057) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID5243057
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C18H26N2O5S2/c1-14-3-5-17(6-4-14)27(24,25)20-10-7-15(8-11-20)18(21)19(2)16-9-12-26(22,23)13-16/h3-6,15-16H,7-13H2,1-2H3
InChIKeyLOGGVPWNJIBPQD-UHFFFAOYSA-N
XLogP1.04
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 5243057) is N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is LOGGVPWNJIBPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-14-3-5-17(6-4-14)27(24,25)20-10-7-15(8-11-20)18(21)19(2)16-9-12-26(22,23)13-16/h3-6,15-16H,7-13H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5243057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).