(3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide

C15H23N3O3S — CID 163293186

IUPAC(3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1S(=O)(=O)N(C)C
InChIInChI=1S/C15H23N3O3S/c1-5-11(2)14-15(19)16-13-9-7-6-8-12(13)10-18(14)22(20,21)17(3)4/h6-9,11,14H,5,10H2,1-4H3,(H,16,19)/t11-,14-/m0/s1
InChIKeyCTPSANXBHBUKLM-FZMZJTMJSA-N
MW325.43 g/mol
LogP1.66
Rot. Bonds4

About (3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide

(3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide (PubChem CID 163293186) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide
PubChem CID163293186
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1S(=O)(=O)N(C)C
InChIInChI=1S/C15H23N3O3S/c1-5-11(2)14-15(19)16-13-9-7-6-8-12(13)10-18(14)22(20,21)17(3)4/h6-9,11,14H,5,10H2,1-4H3,(H,16,19)/t11-,14-/m0/s1
InChIKeyCTPSANXBHBUKLM-FZMZJTMJSA-N
XLogP1.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292609
(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
3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-N,N-dimethylpropanamide
CID 163292685
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
(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]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 175488749
N-[2-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-2-oxoethyl]acetamide
CID 163292715
(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-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310
(3S)-N,N-dimethyl-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293110

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide (CID 163293186) is (3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1S(=O)(=O)N(C)C.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide?
The InChIKey is CTPSANXBHBUKLM-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-5-11(2)14-15(19)16-13-9-7-6-8-12(13)10-18(14)22(20,21)17(3)4/h6-9,11,14H,5,10H2,1-4H3,(H,16,19)/t11-,14-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide?
(3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide has a molecular weight of 325.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-N,N-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide is sourced from PubChem (CID 163293186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).