4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide

C18H20N2O2S — CID 25036783

IUPAC4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C18H20N2O2S/c1-18(2,3)15-6-10-17(11-7-15)23(21,22)20-16-8-4-14(5-9-16)12-13-19/h4-11,20H,12H2,1-3H3
InChIKeyFSWIRXRLWKJIBF-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.85
Rot. Bonds4

About 4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide (PubChem CID 25036783) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
PubChem CID25036783
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C18H20N2O2S/c1-18(2,3)15-6-10-17(11-7-15)23(21,22)20-16-8-4-14(5-9-16)12-13-19/h4-11,20H,12H2,1-3H3
InChIKeyFSWIRXRLWKJIBF-UHFFFAOYSA-N
XLogP3.85
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657
3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 115329223
3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 106605805
4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724630
4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 103721139
4-tert-butyl-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980197
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide (CID 25036783) is 4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The InChIKey is FSWIRXRLWKJIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-18(2,3)15-6-10-17(11-7-15)23(21,22)20-16-8-4-14(5-9-16)12-13-19/h4-11,20H,12H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide has a molecular weight of 328.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 25036783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).