4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide

C27H29ClF2N2O4S — CID 70122407

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCN1CCCCC1O)c1cc(F)ccc1F
InChIInChI=1S/C27H29ClF2N2O4S/c28-21-9-12-23(13-10-21)37(34,35)32(25-18-22(29)11-14-24(25)30)19-20-6-1-2-7-26(20)36-17-5-16-31-15-4-3-8-27(31)33/h1-2,6-7,9-14,18,27,33H,3-5,8,15-17,19H2
InChIKeyXGANDCSYMDSISV-UHFFFAOYSA-N
MW551.06 g/mol
LogP5.59
Rot. Bonds10

About 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide (PubChem CID 70122407) has the molecular formula C27H29ClF2N2O4S and a molecular weight of 551.06 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide
PubChem CID70122407
Molecular FormulaC27H29ClF2N2O4S
Molecular Weight551.06 g/mol
Exact Mass550.15
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCN1CCCCC1O)c1cc(F)ccc1F
InChIInChI=1S/C27H29ClF2N2O4S/c28-21-9-12-23(13-10-21)37(34,35)32(25-18-22(29)11-14-24(25)30)19-20-6-1-2-7-26(20)36-17-5-16-31-15-4-3-8-27(31)33/h1-2,6-7,9-14,18,27,33H,3-5,8,15-17,19H2
InChIKeyXGANDCSYMDSISV-UHFFFAOYSA-N
XLogP5.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide (CID 70122407) is 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCN1CCCCC1O)c1cc(F)ccc1F.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
The InChIKey is XGANDCSYMDSISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O4S/c28-21-9-12-23(13-10-21)37(34,35)32(25-18-22(29)11-14-24(25)30)19-20-6-1-2-7-26(20)36-17-5-16-31-15-4-3-8-27(31)33/h1-2,6-7,9-14,18,27,33H,3-5,8,15-17,19H2.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide has a molecular weight of 551.06 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(2-hydroxypiperidin-1-yl)propoxy]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 70122407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).