N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide

C28H29N5O2S — CID 25181317

IUPACN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3
InChIKeyOERKOZXSGCATSB-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.50
Rot. Bonds10

About N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide

N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide (PubChem CID 25181317) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide
PubChem CID25181317
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC NameN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3
InChIKeyOERKOZXSGCATSB-UHFFFAOYSA-N
XLogP4.50
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide (CID 25181317) is N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide?
The InChIKey is OERKOZXSGCATSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide?
N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide has a molecular weight of 499.64 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 25181317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).