N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C22H19N3O5S — CID 25325741

IUPACN-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1cccc(Oc2ccccc2NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1
InChIInChI=1S/C22H19N3O5S/c1-14-5-4-6-15(11-14)30-20-8-3-2-7-18(20)25-31(28,29)16-9-10-17-19(12-16)24-22(27)13-21(26)23-17/h2-12,25H,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyVOKOHIRAVBJSJK-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.87
Rot. Bonds5

About N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 25325741) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID25325741
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC NameN-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1cccc(Oc2ccccc2NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1
InChIInChI=1S/C22H19N3O5S/c1-14-5-4-6-15(11-14)30-20-8-3-2-7-18(20)25-31(28,29)16-9-10-17-19(12-16)24-22(27)13-21(26)23-17/h2-12,25H,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyVOKOHIRAVBJSJK-UHFFFAOYSA-N
XLogP3.87
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylphenoxy)phenyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110604721
N-[2-(4-ethoxyphenoxy)phenyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 18197732
methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
CID 20876182
N-[2-(3-methylphenoxy)phenyl]propane-2-sulfonamide
CID 62999101
N-(3-methylphenyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 18197715
N-(2-methoxyphenyl)-4,4-dimethyl-2-oxo-1,3-dihydroquinoline-6-sulfonamide
CID 75361116
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 40798724
N-(2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615768
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22109313
N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 7667496
3-acetyl-N-(2-phenoxyphenyl)benzenesulfonamide
CID 2451069
ethyl 4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
CID 20876195

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 25325741) is N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is Cc1cccc(Oc2ccccc2NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is VOKOHIRAVBJSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-14-5-4-6-15(11-14)30-20-8-3-2-7-18(20)25-31(28,29)16-9-10-17-19(12-16)24-22(27)13-21(26)23-17/h2-12,25H,13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 437.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 25325741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).