N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride

C28H28ClN5O2S — CID 11591880

IUPACN-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride
SMILESCc1cccc(CN(C2Cc3cc(C#N)ccc3N(Cc3cnc[nH]3)C2)S(=O)(=O)c2ccccc2)c1.Cl
InChIInChI=1S/C28H27N5O2S.ClH/c1-21-6-5-7-23(12-21)17-33(36(34,35)27-8-3-2-4-9-27)26-14-24-13-22(15-29)10-11-28(24)32(19-26)18-25-16-30-20-31-25;/h2-13,16,20,26H,14,17-19H2,1H3,(H,30,31);1H
InChIKeyKLXXPIBDYWIQNZ-UHFFFAOYSA-N
MW534.09 g/mol
LogP4.83
Rot. Bonds7

About N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride

N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride (PubChem CID 11591880) has the molecular formula C28H28ClN5O2S and a molecular weight of 534.09 g/mol. Its IUPAC name is N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride
PubChem CID11591880
Molecular FormulaC28H28ClN5O2S
Molecular Weight534.09 g/mol
Exact Mass533.17
IUPAC NameN-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride
SMILESCc1cccc(CN(C2Cc3cc(C#N)ccc3N(Cc3cnc[nH]3)C2)S(=O)(=O)c2ccccc2)c1.Cl
InChIInChI=1S/C28H27N5O2S.ClH/c1-21-6-5-7-23(12-21)17-33(36(34,35)27-8-3-2-4-9-27)26-14-24-13-22(15-29)10-11-28(24)32(19-26)18-25-16-30-20-31-25;/h2-13,16,20,26H,14,17-19H2,1H3,(H,30,31);1H
InChIKeyKLXXPIBDYWIQNZ-UHFFFAOYSA-N
XLogP4.83
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.09
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide;hydrochloride
CID 11620589
N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 18177053
(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
(3S)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-[(1S)-1-phenylethyl]-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 23383326
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422592
1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 135229359
(3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide
CID 142177478
N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(4-fluorophenyl)sulfonylamino]acetamide
CID 11272656
N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide
CID 66757324
1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfanyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 143701591

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride (CID 11591880) is N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride is Cc1cccc(CN(C2Cc3cc(C#N)ccc3N(Cc3cnc[nH]3)C2)S(=O)(=O)c2ccccc2)c1.Cl.
What is the InChIKey of N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride?
The InChIKey is KLXXPIBDYWIQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S.ClH/c1-21-6-5-7-23(12-21)17-33(36(34,35)27-8-3-2-4-9-27)26-14-24-13-22(15-29)10-11-28(24)32(19-26)18-25-16-30-20-31-25;/h2-13,16,20,26H,14,17-19H2,1H3,(H,30,31);1H.
What are the key properties of N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride?
N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride has a molecular weight of 534.09 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 11591880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).