N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide

C17H15F3N2O2S — CID 162405878

IUPACN-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC#N)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2O2S/c1-13-7-9-15(10-8-13)25(23,24)22-16(11-12-21,17(18,19)20)14-5-3-2-4-6-14/h2-10,22H,11H2,1H3
InChIKeyHDBDJRHMPITLKY-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.64
Rot. Bonds5

About N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide

N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 162405878) has the molecular formula C17H15F3N2O2S and a molecular weight of 368.38 g/mol. Its IUPAC name is N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide
PubChem CID162405878
Molecular FormulaC17H15F3N2O2S
Molecular Weight368.38 g/mol
Exact Mass368.08
IUPAC NameN-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC#N)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2O2S/c1-13-7-9-15(10-8-13)25(23,24)22-16(11-12-21,17(18,19)20)14-5-3-2-4-6-14/h2-10,22H,11H2,1H3
InChIKeyHDBDJRHMPITLKY-UHFFFAOYSA-N
XLogP3.64
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 10758715
CID 10758715
CID 5771861
CID 5771861
CID 3726989
CID 3726989
CID 3726993
CID 3726993
CID 3806380
CID 3806380
CID 44592828
CID 44592828
CID 12172903
CID 12172903
CID 11130767
CID 11130767
CID 155801541
CID 155801541
CID 11507753
CID 11507753
CID 16220283
CID 16220283
CID 46800016
CID 46800016

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide (CID 162405878) is N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CC#N)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is HDBDJRHMPITLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2S/c1-13-7-9-15(10-8-13)25(23,24)22-16(11-12-21,17(18,19)20)14-5-3-2-4-6-14/h2-10,22H,11H2,1H3.
What are the key properties of N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide?
N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 368.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1,1,1-trifluoro-2-phenylpropan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 162405878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).