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

C28H27N5O2S — CID 18177056

IUPACN-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide
SMILESCn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIInChI=1S/C28H27N5O2S/c1-31-21-30-17-26(31)20-32-19-25(15-24-14-23(16-29)12-13-28(24)32)33(18-22-8-4-2-5-9-22)36(34,35)27-10-6-3-7-11-27/h2-14,17,21,25H,15,18-20H2,1H3
InChIKeyHLZAMOBHOGVCHD-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.11
Rot. Bonds7

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

N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide (PubChem CID 18177056) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide
PubChem CID18177056
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC NameN-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide
SMILESCn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIInChI=1S/C28H27N5O2S/c1-31-21-30-17-26(31)20-32-19-25(15-24-14-23(16-29)12-13-28(24)32)33(18-22-8-4-2-5-9-22)36(34,35)27-10-6-3-7-11-27/h2-14,17,21,25H,15,18-20H2,1H3
InChIKeyHLZAMOBHOGVCHD-UHFFFAOYSA-N
XLogP4.11
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]benzenesulfonamide?
The IUPAC name of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide (CID 18177056) is N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide is Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21.
What is the InChIKey of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide?
The InChIKey is HLZAMOBHOGVCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-31-21-30-17-26(31)20-32-19-25(15-24-14-23(16-29)12-13-28(24)32)33(18-22-8-4-2-5-9-22)36(34,35)27-10-6-3-7-11-27/h2-14,17,21,25H,15,18-20H2,1H3.
What are the key properties of N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide?
N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide has a molecular weight of 497.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]benzenesulfonamide is sourced from PubChem (CID 18177056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).