4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride

C28H31Cl2F3N2O4S — CID 22275604

IUPAC4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCN1CCC(O)(C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C28H30ClF3N2O4S.ClH/c29-23-11-13-25(14-12-23)39(36,37)34(24-8-2-1-3-9-24)21-22-7-4-5-10-26(22)38-20-6-17-33-18-15-27(35,16-19-33)28(30,31)32;/h1-5,7-14,35H,6,15-21H2;1H
InChIKeyQUJXECWMVHQQHU-UHFFFAOYSA-N
MW619.53 g/mol
LogP6.32
Rot. Bonds10

About 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride

4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride (PubChem CID 22275604) has the molecular formula C28H31Cl2F3N2O4S and a molecular weight of 619.53 g/mol. Its IUPAC name is 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride
PubChem CID22275604
Molecular FormulaC28H31Cl2F3N2O4S
Molecular Weight619.53 g/mol
Exact Mass618.13
IUPAC Name4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCN1CCC(O)(C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C28H30ClF3N2O4S.ClH/c29-23-11-13-25(14-12-23)39(36,37)34(24-8-2-1-3-9-24)21-22-7-4-5-10-26(22)38-20-6-17-33-18-15-27(35,16-19-33)28(30,31)32;/h1-5,7-14,35H,6,15-21H2;1H
InChIKeyQUJXECWMVHQQHU-UHFFFAOYSA-N
XLogP6.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.53
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride (CID 22275604) is 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride is Cl.O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCN1CCC(O)(C(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride?
The InChIKey is QUJXECWMVHQQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N2O4S.ClH/c29-23-11-13-25(14-12-23)39(36,37)34(24-8-2-1-3-9-24)21-22-7-4-5-10-26(22)38-20-6-17-33-18-15-27(35,16-19-33)28(30,31)32;/h1-5,7-14,35H,6,15-21H2;1H.
What are the key properties of 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride?
4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride has a molecular weight of 619.53 g/mol, XLogP of 6.32, 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-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 22275604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).