N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide

C26H29N7O2S — CID 11191318

IUPACN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide
SMILESCc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C26H29N7O2S/c1-21-6-4-5-7-23(21)16-33(36(34,35)26-18-30(2)20-29-26)13-12-32(17-25-15-28-19-31(25)3)24-10-8-22(14-27)9-11-24/h4-11,15,18-20H,12-13,16-17H2,1-3H3
InChIKeyYHWHZGNJXZQUQM-UHFFFAOYSA-N
MW503.63 g/mol
LogP3.23
Rot. Bonds10

About N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide

N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide (PubChem CID 11191318) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide
PubChem CID11191318
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC NameN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide
SMILESCc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C26H29N7O2S/c1-21-6-4-5-7-23(21)16-33(36(34,35)26-18-30(2)20-29-26)13-12-32(17-25-15-28-19-31(25)3)24-10-8-22(14-27)9-11-24/h4-11,15,18-20H,12-13,16-17H2,1-3H3
InChIKeyYHWHZGNJXZQUQM-UHFFFAOYSA-N
XLogP3.23
TPSA100.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
The IUPAC name of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide (CID 11191318) is N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
The canonical SMILES for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide is Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
The InChIKey is YHWHZGNJXZQUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-21-6-4-5-7-23(21)16-33(36(34,35)26-18-30(2)20-29-26)13-12-32(17-25-15-28-19-31(25)3)24-10-8-22(14-27)9-11-24/h4-11,15,18-20H,12-13,16-17H2,1-3H3.
What are the key properties of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide has a molecular weight of 503.63 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide is sourced from PubChem (CID 11191318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).