N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

C23H28N2O5S — CID 55501636

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C23H28N2O5S/c1-15-4-7-22(16(2)12-15)31(27,28)25-10-8-18(9-11-25)23(26)24-17(3)19-5-6-20-21(13-19)30-14-29-20/h4-7,12-13,17-18H,8-11,14H2,1-3H3,(H,24,26)
InChIKeyFUEQZQUQAYDDQT-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.31
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55501636) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55501636
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C23H28N2O5S/c1-15-4-7-22(16(2)12-15)31(27,28)25-10-8-18(9-11-25)23(26)24-17(3)19-5-6-20-21(13-19)30-14-29-20/h4-7,12-13,17-18H,8-11,14H2,1-3H3,(H,24,26)
InChIKeyFUEQZQUQAYDDQT-UHFFFAOYSA-N
XLogP3.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55603422
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25480504
N-(dicyclopropylmethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24620701
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 134002034
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
(2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369656
1-(2,5-dimethylphenyl)sulfonyl-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 133255016
N-[1-(4-chlorophenyl)propyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24613397
N-[1-(2,5-difluorophenyl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46591322
1-(2,5-dimethylphenyl)sulfonyl-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 100780467
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 39495813
1-(2,5-dimethylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 133255017

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 55501636) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccc4c(c3)OCO4)CC2)c(C)c1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is FUEQZQUQAYDDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-15-4-7-22(16(2)12-15)31(27,28)25-10-8-18(9-11-25)23(26)24-17(3)19-5-6-20-21(13-19)30-14-29-20/h4-7,12-13,17-18H,8-11,14H2,1-3H3,(H,24,26).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55501636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).