2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

C19H21ClF3NO3S — CID 70692271

IUPAC2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C19H21ClF3NO3S/c1-13(2)12-24(28(26,27)17-7-5-4-6-16(17)20)15-10-8-14(9-11-15)18(3,25)19(21,22)23/h4-11,13,25H,12H2,1-3H3
InChIKeyGAHMHZXCJGOAMF-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.96
Rot. Bonds6

About 2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 70692271) has the molecular formula C19H21ClF3NO3S and a molecular weight of 435.90 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID70692271
Molecular FormulaC19H21ClF3NO3S
Molecular Weight435.90 g/mol
Exact Mass435.09
IUPAC Name2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C19H21ClF3NO3S/c1-13(2)12-24(28(26,27)17-7-5-4-6-16(17)20)15-10-8-14(9-11-15)18(3,25)19(21,22)23/h4-11,13,25H,12H2,1-3H3
InChIKeyGAHMHZXCJGOAMF-UHFFFAOYSA-N
XLogP4.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 70692271) is 2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is CC(C)CN(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is GAHMHZXCJGOAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO3S/c1-13(2)12-24(28(26,27)17-7-5-4-6-16(17)20)15-10-8-14(9-11-15)18(3,25)19(21,22)23/h4-11,13,25H,12H2,1-3H3.
What are the key properties of 2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 435.90 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 70692271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).