N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide

C15H13BrN2O2S — CID 53465731

IUPACN-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrN2O2S/c1-11-2-8-14(9-3-11)21(19,20)18-15(10-17)12-4-6-13(16)7-5-12/h2-9,15,18H,1H3
InChIKeyKIVIJXFIGORQRX-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.30
Rot. Bonds4

About N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide

N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide (PubChem CID 53465731) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
PubChem CID53465731
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC NameN-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrN2O2S/c1-11-2-8-14(9-3-11)21(19,20)18-15(10-17)12-4-6-13(16)7-5-12/h2-9,15,18H,1H3
InChIKeyKIVIJXFIGORQRX-UHFFFAOYSA-N
XLogP3.30
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide
CID 82124431
N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 135070993
N-[cyano-(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71417579
3-acetyl-N-[cyano-(4-methylphenyl)methyl]benzenesulfonamide
CID 110664264
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107
N-[cyano(phenyl)methyl]-4-fluorobenzenesulfonamide
CID 3876114
N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide
CID 110664237
4-bromo-N-(1-cyanobutyl)benzenesulfonamide
CID 61123069
N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 16754095
3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide
CID 106605787

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide (CID 53465731) is N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C#N)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide?
The InChIKey is KIVIJXFIGORQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-11-2-8-14(9-3-11)21(19,20)18-15(10-17)12-4-6-13(16)7-5-12/h2-9,15,18H,1H3.
What are the key properties of N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide?
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide has a molecular weight of 365.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 53465731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).