(5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C17H17BrN2O3S — CID 7046070

IUPAC(5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCS(=O)(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C17H17BrN2O3S/c1-2-24(22,23)20-11-16(21)19-15-9-8-13(18)10-14(15)17(20)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeyCMQBZIUYENCEJD-KRWDZBQOSA-N
MW409.31 g/mol
LogP3.14
Rot. Bonds3

About (5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 7046070) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is (5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID7046070
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name(5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCS(=O)(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C17H17BrN2O3S/c1-2-24(22,23)20-11-16(21)19-15-9-8-13(18)10-14(15)17(20)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeyCMQBZIUYENCEJD-KRWDZBQOSA-N
XLogP3.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-5-phenyl-4-propyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 122635762
(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7012711
7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3390994
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
4-bromo-3-(7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-N,N-diethylbenzenesulfonamide
CID 166353302
(5R)-7-bromo-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159764
(5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2201639
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1357554
(5R)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537358
(5S)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537356
(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159785
7-bromo-5-phenyl-4-(2-piperidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2952465

Frequently Asked Questions

What is the IUPAC name of (5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 7046070) is (5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCS(=O)(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1.
What is the InChIKey of (5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is CMQBZIUYENCEJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-2-24(22,23)20-11-16(21)19-15-9-8-13(18)10-14(15)17(20)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,19,21)/t17-/m0/s1.
What are the key properties of (5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 409.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-bromo-4-ethylsulfonyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 7046070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).