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

C27H25N5O2S — CID 10050983

IUPAC(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C27H25N5O2S/c28-15-22-11-12-27-23(13-22)17-32(35(33,34)26-9-5-2-6-10-26)25(14-21-7-3-1-4-8-21)19-31(27)18-24-16-29-20-30-24/h1-13,16,20,25H,14,17-19H2,(H,29,30)/t25-/m1/s1
InChIKeyRHXLRBJBYOPEAL-RUZDIDTESA-N
MW483.60 g/mol
LogP4.10
Rot. Bonds6

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

(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 10050983) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID10050983
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C27H25N5O2S/c28-15-22-11-12-27-23(13-22)17-32(35(33,34)26-9-5-2-6-10-26)25(14-21-7-3-1-4-8-21)19-31(27)18-24-16-29-20-30-24/h1-13,16,20,25H,14,17-19H2,(H,29,30)/t25-/m1/s1
InChIKeyRHXLRBJBYOPEAL-RUZDIDTESA-N
XLogP4.10
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 10050983) is (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1.
What is the InChIKey of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is RHXLRBJBYOPEAL-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25N5O2S/c28-15-22-11-12-27-23(13-22)17-32(35(33,34)26-9-5-2-6-10-26)25(14-21-7-3-1-4-8-21)19-31(27)18-24-16-29-20-30-24/h1-13,16,20,25H,14,17-19H2,(H,29,30)/t25-/m1/s1.
What are the key properties of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 483.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 10050983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).