4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide

C29H32ClF3N2O2S — CID 139932060

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
SMILESCC1CCN(CCCc2cc(F)ccc2[C@@H](C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H32ClF3N2O2S/c1-20-13-16-34(17-14-20)15-3-4-22-18-24(31)7-11-27(22)21(2)35(29-19-25(32)8-12-28(29)33)38(36,37)26-9-5-23(30)6-10-26/h5-12,18-21H,3-4,13-17H2,1-2H3/t21-/m1/s1
InChIKeyVPDZFQSOTLCCPT-OAQYLSRUSA-N
MW565.10 g/mol
LogP7.38
Rot. Bonds9

About 4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide (PubChem CID 139932060) has the molecular formula C29H32ClF3N2O2S and a molecular weight of 565.10 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
PubChem CID139932060
Molecular FormulaC29H32ClF3N2O2S
Molecular Weight565.10 g/mol
Exact Mass564.18
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
SMILESCC1CCN(CCCc2cc(F)ccc2[C@@H](C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H32ClF3N2O2S/c1-20-13-16-34(17-14-20)15-3-4-22-18-24(31)7-11-27(22)21(2)35(29-19-25(32)8-12-28(29)33)38(36,37)26-9-5-23(30)6-10-26/h5-12,18-21H,3-4,13-17H2,1-2H3/t21-/m1/s1
InChIKeyVPDZFQSOTLCCPT-OAQYLSRUSA-N
XLogP7.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.10
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide (CID 139932060) is 4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide is CC1CCN(CCCc2cc(F)ccc2[C@@H](C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide?
The InChIKey is VPDZFQSOTLCCPT-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32ClF3N2O2S/c1-20-13-16-34(17-14-20)15-3-4-22-18-24(31)7-11-27(22)21(2)35(29-19-25(32)8-12-28(29)33)38(36,37)26-9-5-23(30)6-10-26/h5-12,18-21H,3-4,13-17H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide has a molecular weight of 565.10 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 139932060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).