N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide

C17H18N2O2S — CID 25042511

IUPACN-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C17H18N2O2S/c1-2-3-14-6-10-17(11-7-14)22(20,21)19-16-8-4-15(5-9-16)12-13-18/h4-11,19H,2-3,12H2,1H3
InChIKeyYWCRUUKBVVWWJK-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.51
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide

N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide (PubChem CID 25042511) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
PubChem CID25042511
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C17H18N2O2S/c1-2-3-14-6-10-17(11-7-14)22(20,21)19-16-8-4-15(5-9-16)12-13-18/h4-11,19H,2-3,12H2,1H3
InChIKeyYWCRUUKBVVWWJK-UHFFFAOYSA-N
XLogP3.51
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
4-chloro-N-(4-propylphenyl)benzenesulfonamide
CID 167013208
N-[4-(methylsulfamoyl)phenyl]-4-propylbenzenesulfonamide;molecular hydrogen
CID 177246502
N-[4-(tert-butylsulfamoyl)phenyl]-4-propylbenzenesulfonamide
CID 17380992
N-[4-(cyanomethyl)phenyl]ethanesulfonamide
CID 3668419
2-[4-(ethylsulfamoylamino)phenyl]acetonitrile
CID 114807814
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
N-iodo-4-propylbenzenesulfonamide
CID 143564822
3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 115329223
3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 106605805

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide (CID 25042511) is N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide?
The InChIKey is YWCRUUKBVVWWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-3-14-6-10-17(11-7-14)22(20,21)19-16-8-4-15(5-9-16)12-13-18/h4-11,19H,2-3,12H2,1H3.
What are the key properties of N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide?
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 25042511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).