(3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C16H24N2O4S — CID 163292609

IUPAC(3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1S(=O)(=O)CCOC
InChIInChI=1S/C16H24N2O4S/c1-4-12(2)15-16(19)17-14-8-6-5-7-13(14)11-18(15)23(20,21)10-9-22-3/h5-8,12,15H,4,9-11H2,1-3H3,(H,17,19)/t12-,15-/m0/s1
InChIKeyDLGSIGHSQSFPGD-WFASDCNBSA-N
MW340.45 g/mol
LogP1.83
Rot. Bonds6

About (3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 163292609) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID163292609
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1S(=O)(=O)CCOC
InChIInChI=1S/C16H24N2O4S/c1-4-12(2)15-16(19)17-14-8-6-5-7-13(14)11-18(15)23(20,21)10-9-22-3/h5-8,12,15H,4,9-11H2,1-3H3,(H,17,19)/t12-,15-/m0/s1
InChIKeyDLGSIGHSQSFPGD-WFASDCNBSA-N
XLogP1.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide
CID 163293186
4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365799
3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 175488749
(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 172720124
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide
CID 163292531
methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate
CID 163293279
(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293286
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylsulfonylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293085
(3S)-3-[(2S)-butan-2-yl]-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292834
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 163292609) is (3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1S(=O)(=O)CCOC.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is DLGSIGHSQSFPGD-WFASDCNBSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-4-12(2)15-16(19)17-14-8-6-5-7-13(14)11-18(15)23(20,21)10-9-22-3/h5-8,12,15H,4,9-11H2,1-3H3,(H,17,19)/t12-,15-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 340.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163292609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).