N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C16H14N4O6S — CID 24789944

IUPACN-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O6S/c1-9-11(3-2-4-14(9)20(23)24)19-27(25,26)10-5-6-12-13(7-10)18-16(22)8-15(21)17-12/h2-7,19H,8H2,1H3,(H,17,21)(H,18,22)
InChIKeyFLAZUDOVQOONRI-UHFFFAOYSA-N
MW390.38 g/mol
LogP1.98
Rot. Bonds4

About N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 24789944) has the molecular formula C16H14N4O6S and a molecular weight of 390.38 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID24789944
Molecular FormulaC16H14N4O6S
Molecular Weight390.38 g/mol
Exact Mass390.06
IUPAC NameN-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O6S/c1-9-11(3-2-4-14(9)20(23)24)19-27(25,26)10-5-6-12-13(7-10)18-16(22)8-15(21)17-12/h2-7,19H,8H2,1H3,(H,17,21)(H,18,22)
InChIKeyFLAZUDOVQOONRI-UHFFFAOYSA-N
XLogP1.98
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(((4-Methylphenyl)sulfonyl)amino)-3-nitrophenyl)acetamide
CID 3091011
N-(3-methylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16195467
N-benzyl-N-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 12005293
2,4-dioxo-N-[3-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 20876167
2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 24818276
2-[(4-Acetylamino-benzenesulfonyl)-(2-nitro-benzyl)-amino]-N-hydroxy-propionamide
CID 44312392
N-[4-({3-nitro-4-methylanilino}sulfonyl)phenyl]acetamide
CID 898682
N-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]acetamide
CID 3717078
N-methyl-N-(3-methylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16010102
N-(3-ethylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16189415
N-mesityl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 12005447
N-(3-fluoro-4-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 16016980

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 24789944) is N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is Cc1c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is FLAZUDOVQOONRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6S/c1-9-11(3-2-4-14(9)20(23)24)19-27(25,26)10-5-6-12-13(7-10)18-16(22)8-15(21)17-12/h2-7,19H,8H2,1H3,(H,17,21)(H,18,22).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 390.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 24789944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).