N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide

C26H27N7O2S — CID 11237384

IUPACN-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIInChI=1S/C26H27N7O2S/c1-30-17-26(29-19-30)36(34,35)33(14-20-6-4-3-5-7-20)23-11-22-10-21(12-27)8-9-25(22)32(15-23)16-24-13-28-18-31(24)2/h3-10,13,17-19,23H,11,14-16H2,1-2H3
InChIKeyVLQSBTGRKZOYFJ-UHFFFAOYSA-N
MW501.62 g/mol
LogP2.85
Rot. Bonds7

About N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide

N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 11237384) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide
PubChem CID11237384
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC NameN-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIInChI=1S/C26H27N7O2S/c1-30-17-26(29-19-30)36(34,35)33(14-20-6-4-3-5-7-20)23-11-22-10-21(12-27)8-9-25(22)32(15-23)16-24-13-28-18-31(24)2/h3-10,13,17-19,23H,11,14-16H2,1-2H3
InChIKeyVLQSBTGRKZOYFJ-UHFFFAOYSA-N
XLogP2.85
TPSA100.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide (CID 11237384) is N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(Cc2ccccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1.
What is the InChIKey of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is VLQSBTGRKZOYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-30-17-26(29-19-30)36(34,35)33(14-20-6-4-3-5-7-20)23-11-22-10-21(12-27)8-9-25(22)32(15-23)16-24-13-28-18-31(24)2/h3-10,13,17-19,23H,11,14-16H2,1-2H3.
What are the key properties of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide?
N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 501.62 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 11237384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).