N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide

C27H31FN2O4S — CID 46055255

IUPACN-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1cccc(CN2CCC(N(c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C27H31FN2O4S/c1-20-7-11-23(12-8-20)30(35(31,32)25-13-9-22(28)10-14-25)24-15-17-29(18-16-24)19-21-5-4-6-26(33-2)27(21)34-3/h4-14,24H,15-19H2,1-3H3
InChIKeyDYPAQRCCKHIBRJ-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.01
Rot. Bonds8

About N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide

N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 46055255) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
PubChem CID46055255
Molecular FormulaC27H31FN2O4S
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC NameN-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1cccc(CN2CCC(N(c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C27H31FN2O4S/c1-20-7-11-23(12-8-20)30(35(31,32)25-13-9-22(28)10-14-25)24-15-17-29(18-16-24)19-21-5-4-6-26(33-2)27(21)34-3/h4-14,24H,15-19H2,1-3H3
InChIKeyDYPAQRCCKHIBRJ-UHFFFAOYSA-N
XLogP5.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
N-(3,4-dimethoxyphenyl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46055209
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048408
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 46052106
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42853466
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 46048365
N-(4-fluorophenyl)-4-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 46055362
N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 46055379
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 46052093
4-chloro-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46055143
N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-(4-methylphenyl)benzamide
CID 42858229
4-fluoro-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-N-phenylbenzenesulfonamide
CID 46055350

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide (CID 46055255) is N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide is COc1cccc(CN2CCC(N(c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1OC.
What is the InChIKey of N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is DYPAQRCCKHIBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-20-7-11-23(12-8-20)30(35(31,32)25-13-9-22(28)10-14-25)24-15-17-29(18-16-24)19-21-5-4-6-26(33-2)27(21)34-3/h4-14,24H,15-19H2,1-3H3.
What are the key properties of N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide?
N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 498.62 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 46055255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).