N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide

C28H32N2O6S — CID 46055298

IUPACN-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C)cc3)CC2)c1OC
InChIInChI=1S/C28H32N2O6S/c1-20-7-10-24(11-8-20)37(31,32)30(23-9-12-25-27(17-23)36-19-35-25)22-13-15-29(16-14-22)18-21-5-4-6-26(33-2)28(21)34-3/h4-12,17,22H,13-16,18-19H2,1-3H3
InChIKeyOMULSXNLOMJNSL-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.60
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide

N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide (PubChem CID 46055298) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide
PubChem CID46055298
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C)cc3)CC2)c1OC
InChIInChI=1S/C28H32N2O6S/c1-20-7-10-24(11-8-20)37(31,32)30(23-9-12-25-27(17-23)36-19-35-25)22-13-15-29(16-14-22)18-21-5-4-6-26(33-2)28(21)34-3/h4-12,17,22H,13-16,18-19H2,1-3H3
InChIKeyOMULSXNLOMJNSL-UHFFFAOYSA-N
XLogP4.60
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 46055255
N-(3,4-dimethoxyphenyl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46055209
N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46055290
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048408
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 46048365
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 46052106
N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-(4-methylphenyl)benzamide
CID 42858229
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42853466
N-(1-benzylpiperidin-4-yl)-4-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 10138825
N-(3,4-dimethoxyphenyl)-4-fluoro-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 42853460
N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide
CID 46055237
N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 46055379

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide (CID 46055298) is N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide is COc1cccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C)cc3)CC2)c1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is OMULSXNLOMJNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-20-7-10-24(11-8-20)37(31,32)30(23-9-12-25-27(17-23)36-19-35-25)22-13-15-29(16-14-22)18-21-5-4-6-26(33-2)28(21)34-3/h4-12,17,22H,13-16,18-19H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 524.64 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46055298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).