N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C20H22N2O5S — CID 1077681

IUPACN-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H22N2O5S/c1-14-2-5-17(6-3-14)28(24,25)22-10-8-15(9-11-22)20(23)21-16-4-7-18-19(12-16)27-13-26-18/h2-7,12,15H,8-11,13H2,1H3,(H,21,23)
InChIKeyBNTMVYHIVDPQDB-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.76
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 1077681) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID1077681
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H22N2O5S/c1-14-2-5-17(6-3-14)28(24,25)22-10-8-15(9-11-22)20(23)21-16-4-7-18-19(12-16)27-13-26-18/h2-7,12,15H,8-11,13H2,1H3,(H,21,23)
InChIKeyBNTMVYHIVDPQDB-UHFFFAOYSA-N
XLogP2.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 1077681) is N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is BNTMVYHIVDPQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14-2-5-17(6-3-14)28(24,25)22-10-8-15(9-11-22)20(23)21-16-4-7-18-19(12-16)27-13-26-18/h2-7,12,15H,8-11,13H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 1077681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).