N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide

C22H22ClF3N2O2S2 — CID 69156870

IUPACN-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(CNCc2cccc(C(F)(F)F)c2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClF3N2O2S2/c1-15(17-5-7-19(23)8-6-17)12-28-32(29,30)21-10-9-20(31-21)14-27-13-16-3-2-4-18(11-16)22(24,25)26/h2-11,15,27-28H,12-14H2,1H3
InChIKeySRUQIUCOGPSESA-UHFFFAOYSA-N
MW503.01 g/mol
LogP5.79
Rot. Bonds9

About N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide

N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide (PubChem CID 69156870) has the molecular formula C22H22ClF3N2O2S2 and a molecular weight of 503.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide
PubChem CID69156870
Molecular FormulaC22H22ClF3N2O2S2
Molecular Weight503.01 g/mol
Exact Mass502.08
IUPAC NameN-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(CNCc2cccc(C(F)(F)F)c2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClF3N2O2S2/c1-15(17-5-7-19(23)8-6-17)12-28-32(29,30)21-10-9-20(31-21)14-27-13-16-3-2-4-18(11-16)22(24,25)26/h2-11,15,27-28H,12-14H2,1H3
InChIKeySRUQIUCOGPSESA-UHFFFAOYSA-N
XLogP5.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide (CID 69156870) is N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide is CC(CNS(=O)(=O)c1ccc(CNCc2cccc(C(F)(F)F)c2)s1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide?
The InChIKey is SRUQIUCOGPSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2S2/c1-15(17-5-7-19(23)8-6-17)12-28-32(29,30)21-10-9-20(31-21)14-27-13-16-3-2-4-18(11-16)22(24,25)26/h2-11,15,27-28H,12-14H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide?
N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide has a molecular weight of 503.01 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)propyl]-5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 69156870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).