(3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C21H23BrN4O2S — CID 10624371

IUPAC(3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H23BrN4O2S/c1-29(27,28)26-12-17-10-18(22)7-8-21(17)25(13-19-11-23-15-24-19)14-20(26)9-16-5-3-2-4-6-16/h2-8,10-11,15,20H,9,12-14H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyYDXZCFLYIHUBSR-FQEVSTJZSA-N
MW475.41 g/mol
LogP3.57
Rot. Bonds5

About (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

(3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10624371) has the molecular formula C21H23BrN4O2S and a molecular weight of 475.41 g/mol. Its IUPAC name is (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10624371
Molecular FormulaC21H23BrN4O2S
Molecular Weight475.41 g/mol
Exact Mass474.07
IUPAC Name(3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H23BrN4O2S/c1-29(27,28)26-12-17-10-18(22)7-8-21(17)25(13-19-11-23-15-24-19)14-20(26)9-16-5-3-2-4-6-16/h2-8,10-11,15,20H,9,12-14H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyYDXZCFLYIHUBSR-FQEVSTJZSA-N
XLogP3.57
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 10624371) is (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is YDXZCFLYIHUBSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23BrN4O2S/c1-29(27,28)26-12-17-10-18(22)7-8-21(17)25(13-19-11-23-15-24-19)14-20(26)9-16-5-3-2-4-6-16/h2-8,10-11,15,20H,9,12-14H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
(3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 475.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10624371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).