3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide

C28H32N6O2S — CID 18396746

IUPAC3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide
SMILESCC[C@H](CC1CC1)NS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C=C1Cc1ccccc1
InChIInChI=1S/C28H32N6O2S/c1-2-25(13-22-8-9-22)32-37(35,36)34-17-24-12-23(15-29)10-11-28(24)33(18-26-16-30-20-31-26)19-27(34)14-21-6-4-3-5-7-21/h3-7,10-12,16,19-20,22,25,32H,2,8-9,13-14,17-18H2,1H3,(H,30,31)/t25-/m1/s1
InChIKeyJOEOMOFWLQTSRF-RUZDIDTESA-N
MW516.67 g/mol
LogP4.60
Rot. Bonds10

About 3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide

3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide (PubChem CID 18396746) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is 3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide.

Molecular Properties

Compound Name3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide
PubChem CID18396746
Molecular FormulaC28H32N6O2S
Molecular Weight516.67 g/mol
Exact Mass516.23
IUPAC Name3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide
SMILESCC[C@H](CC1CC1)NS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C=C1Cc1ccccc1
InChIInChI=1S/C28H32N6O2S/c1-2-25(13-22-8-9-22)32-37(35,36)34-17-24-12-23(15-29)10-11-28(24)33(18-26-16-30-20-31-26)19-27(34)14-21-6-4-3-5-7-21/h3-7,10-12,16,19-20,22,25,32H,2,8-9,13-14,17-18H2,1H3,(H,30,31)/t25-/m1/s1
InChIKeyJOEOMOFWLQTSRF-RUZDIDTESA-N
XLogP4.60
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
(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-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
N-benzyl-N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide;hydrochloride
CID 11620589
(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
3-benzyl-1-[1-(1H-imidazol-5-yl)ethyl]-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422449
N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 18177053
N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-[(3-methylphenyl)methyl]benzenesulfonamide;hydrochloride
CID 11591880
(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54230192
(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
1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 135229359
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 3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide?
The IUPAC name of 3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide (CID 18396746) is 3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide.
What is the SMILES notation for 3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide?
The canonical SMILES for 3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide is CC[C@H](CC1CC1)NS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C=C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide?
The InChIKey is JOEOMOFWLQTSRF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-2-25(13-22-8-9-22)32-37(35,36)34-17-24-12-23(15-29)10-11-28(24)33(18-26-16-30-20-31-26)19-27(34)14-21-6-4-3-5-7-21/h3-7,10-12,16,19-20,22,25,32H,2,8-9,13-14,17-18H2,1H3,(H,30,31)/t25-/m1/s1.
What are the key properties of 3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide?
3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide has a molecular weight of 516.67 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-cyano-N-[(2R)-1-cyclopropylbutan-2-yl]-1-(1H-imidazol-5-ylmethyl)-5H-1,4-benzodiazepine-4-sulfonamide is sourced from PubChem (CID 18396746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).