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

C15H14N2O3S — CID 882562

IUPACN-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C15H14N2O3S/c1-20-14-6-8-15(9-7-14)21(18,19)17-13-4-2-12(3-5-13)10-11-16/h2-9,17H,10H2,1H3
InChIKeyKBTXZCMFENOQGT-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.56
Rot. Bonds5

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

N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide (PubChem CID 882562) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
PubChem CID882562
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C15H14N2O3S/c1-20-14-6-8-15(9-7-14)21(18,19)17-13-4-2-12(3-5-13)10-11-16/h2-9,17H,10H2,1H3
InChIKeyKBTXZCMFENOQGT-UHFFFAOYSA-N
XLogP2.56
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide (CID 882562) is N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is KBTXZCMFENOQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-20-14-6-8-15(9-7-14)21(18,19)17-13-4-2-12(3-5-13)10-11-16/h2-9,17H,10H2,1H3.
What are the key properties of N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide?
N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 882562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).