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

C27H29ClN2O6S — CID 46055290

IUPACN-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1
InChIInChI=1S/C27H29ClN2O6S/c1-33-23-7-3-19(26(16-23)34-2)17-29-13-11-21(12-14-29)30(22-6-10-25-27(15-22)36-18-35-25)37(31,32)24-8-4-20(28)5-9-24/h3-10,15-16,21H,11-14,17-18H2,1-2H3
InChIKeyRRQHYPKXHFZIED-UHFFFAOYSA-N
MW545.06 g/mol
LogP4.95
Rot. Bonds8

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

N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 46055290) has the molecular formula C27H29ClN2O6S and a molecular weight of 545.06 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID46055290
Molecular FormulaC27H29ClN2O6S
Molecular Weight545.06 g/mol
Exact Mass544.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1
InChIInChI=1S/C27H29ClN2O6S/c1-33-23-7-3-19(26(16-23)34-2)17-29-13-11-21(12-14-29)30(22-6-10-25-27(15-22)36-18-35-25)37(31,32)24-8-4-20(28)5-9-24/h3-10,15-16,21H,11-14,17-18H2,1-2H3
InChIKeyRRQHYPKXHFZIED-UHFFFAOYSA-N
XLogP4.95
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 46055298
4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048430
4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46048435
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048408
N-(1-benzylpiperidin-4-yl)-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 10139868
4-methoxy-N-(3-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 10278440
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-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46022171
N-(1-benzylpiperidin-4-yl)-4-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 10138825
N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 10300730
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)-3-methylbutanamide
CID 46054341
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 46048365

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide (CID 46055290) is N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide is COc1ccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is RRQHYPKXHFZIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O6S/c1-33-23-7-3-19(26(16-23)34-2)17-29-13-11-21(12-14-29)30(22-6-10-25-27(15-22)36-18-35-25)37(31,32)24-8-4-20(28)5-9-24/h3-10,15-16,21H,11-14,17-18H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 545.06 g/mol, XLogP of 4.95, 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)-4-chloro-N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 46055290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).