(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

C26H23N5O4S2 — CID 54230192

IUPAC(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)CN2S(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C26H23N5O4S2/c27-15-21-11-12-25-22(13-21)17-30(36(32,33)24-9-5-2-6-10-24)23(14-20-7-3-1-4-8-20)18-31(25)37(34,35)26-16-28-19-29-26/h1-13,16,19,23H,14,17-18H2,(H,28,29)/t23-/m1/s1
InChIKeyQISFFFBURNPYQF-HSZRJFAPSA-N
MW533.64 g/mol
LogP3.29
Rot. Bonds6

About (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 54230192) has the molecular formula C26H23N5O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID54230192
Molecular FormulaC26H23N5O4S2
Molecular Weight533.64 g/mol
Exact Mass533.12
IUPAC Name(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)CN2S(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C26H23N5O4S2/c27-15-21-11-12-25-22(13-21)17-30(36(32,33)24-9-5-2-6-10-24)23(14-20-7-3-1-4-8-20)18-31(25)37(34,35)26-16-28-19-29-26/h1-13,16,19,23H,14,17-18H2,(H,28,29)/t23-/m1/s1
InChIKeyQISFFFBURNPYQF-HSZRJFAPSA-N
XLogP3.29
TPSA127.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422511
3-benzyl-1-[1-(1H-imidazol-5-yl)ethyl]-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422449
(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
1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422592
(3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54059916
N-benzyl-N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide;hydrochloride
CID 11620589
(3R,5Z)-2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile
CID 70030019
2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile
CID 70030022
N-[6-cyano-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 18177053

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 54230192) is (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)CN2S(=O)(=O)c1cnc[nH]1.
What is the InChIKey of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is QISFFFBURNPYQF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23N5O4S2/c27-15-21-11-12-25-22(13-21)17-30(36(32,33)24-9-5-2-6-10-24)23(14-20-7-3-1-4-8-20)18-31(25)37(34,35)26-16-28-19-29-26/h1-13,16,19,23H,14,17-18H2,(H,28,29)/t23-/m1/s1.
What are the key properties of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 533.64 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 54230192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).