2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

C19H22F3NO3S — CID 70683819

IUPAC2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(c1ccc(C(C)(O)C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C19H22F3NO3S/c1-13(2)23(27(25,26)17-8-6-5-7-14(17)3)16-11-9-15(10-12-16)18(4,24)19(20,21)22/h5-13,24H,1-4H3
InChIKeyYRIRMNRRNPZVBT-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.37
Rot. Bonds5

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

2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 70683819) has the molecular formula C19H22F3NO3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID70683819
Molecular FormulaC19H22F3NO3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(c1ccc(C(C)(O)C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C19H22F3NO3S/c1-13(2)23(27(25,26)17-8-6-5-7-14(17)3)16-11-9-15(10-12-16)18(4,24)19(20,21)22/h5-13,24H,1-4H3
InChIKeyYRIRMNRRNPZVBT-UHFFFAOYSA-N
XLogP4.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 70683819) is 2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is Cc1ccccc1S(=O)(=O)N(c1ccc(C(C)(O)C(F)(F)F)cc1)C(C)C.
What is the InChIKey of 2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is YRIRMNRRNPZVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3S/c1-13(2)23(27(25,26)17-8-6-5-7-14(17)3)16-11-9-15(10-12-16)18(4,24)19(20,21)22/h5-13,24H,1-4H3.
What are the key properties of 2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 401.45 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 70683819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).