(3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C22H26N4O2S — CID 134140468

IUPAC(3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESC[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C22H26N4O2S/c1-17-13-25(14-19-9-5-4-6-10-19)21-12-8-7-11-20(21)18(2)26(17)29(27,28)22-15-24(3)16-23-22/h4-12,15-18H,13-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyQGXCVEORRPKPGU-MSOLQXFVSA-N
MW410.54 g/mol
LogP3.58
Rot. Bonds4

About (3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

(3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 134140468) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID134140468
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESC[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C22H26N4O2S/c1-17-13-25(14-19-9-5-4-6-10-19)21-12-8-7-11-20(21)18(2)26(17)29(27,28)22-15-24(3)16-23-22/h4-12,15-18H,13-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyQGXCVEORRPKPGU-MSOLQXFVSA-N
XLogP3.58
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 134140468) is (3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is C[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of (3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is QGXCVEORRPKPGU-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-17-13-25(14-19-9-5-4-6-10-19)21-12-8-7-11-20(21)18(2)26(17)29(27,28)22-15-24(3)16-23-22/h4-12,15-18H,13-14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
(3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 410.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-3,5-dimethyl-4-(1-methylimidazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 134140468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).