4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide

C20H22N4O7S — CID 55511712

IUPAC4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)CC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O7S/c1-13-10-19(25)21-15-6-4-5-7-16(15)23(13)20(26)12-22(2)32(29,30)18-9-8-14(31-3)11-17(18)24(27)28/h4-9,11,13H,10,12H2,1-3H3,(H,21,25)
InChIKeyBMHJHHMBRRZCFF-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.99
Rot. Bonds6

About 4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide

4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide (PubChem CID 55511712) has the molecular formula C20H22N4O7S and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide
PubChem CID55511712
Molecular FormulaC20H22N4O7S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Name4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)CC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O7S/c1-13-10-19(25)21-15-6-4-5-7-16(15)23(13)20(26)12-22(2)32(29,30)18-9-8-14(31-3)11-17(18)24(27)28/h4-9,11,13H,10,12H2,1-3H3,(H,21,25)
InChIKeyBMHJHHMBRRZCFF-UHFFFAOYSA-N
XLogP1.99
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]benzenesulfonamide
CID 55689415
N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 41332251
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 42927651
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
CID 42927668
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide
CID 30808078
(4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8563672
5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 56809358
5-[2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17419218
(2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-2-phenylacetamide
CID 51889190
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-(4-methylphenoxy)acetamide
CID 42927653
2-(4-fluorophenoxy)-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]acetamide
CID 17406803
4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 25376534

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide (CID 55511712) is 4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)CC2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide?
The InChIKey is BMHJHHMBRRZCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7S/c1-13-10-19(25)21-15-6-4-5-7-16(15)23(13)20(26)12-22(2)32(29,30)18-9-8-14(31-3)11-17(18)24(27)28/h4-9,11,13H,10,12H2,1-3H3,(H,21,25).
What are the key properties of 4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide?
4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide has a molecular weight of 462.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 55511712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).