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

C28H30ClF3N2O4S — CID 22275605

IUPAC4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCN1CCC(O)(C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C28H30ClF3N2O4S/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
InChIKeyYVSFWIAQJMAWCA-UHFFFAOYSA-N
MW583.07 g/mol
LogP5.89
Rot. Bonds10

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

4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide (PubChem CID 22275605) has the molecular formula C28H30ClF3N2O4S and a molecular weight of 583.07 g/mol. Its IUPAC name is 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
PubChem CID22275605
Molecular FormulaC28H30ClF3N2O4S
Molecular Weight583.07 g/mol
Exact Mass582.16
IUPAC Name4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCCN1CCC(O)(C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C28H30ClF3N2O4S/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
InChIKeyYVSFWIAQJMAWCA-UHFFFAOYSA-N
XLogP5.89
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.07
LogP ≤ 55.89
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-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide (CID 22275605) is 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide is 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?
The InChIKey is YVSFWIAQJMAWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N2O4S/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.
What are the key properties of 4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide?
4-chloro-N-[[2-[3-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide has a molecular weight of 583.07 g/mol, XLogP of 5.89, 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 is sourced from PubChem (CID 22275605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).