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

C17H16ClN3O4S — CID 22516485

IUPACN-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2NC1=O
InChIInChI=1S/C17H16ClN3O4S/c1-10-16(22)20-14-7-6-12(8-15(14)21-17(10)23)26(24,25)19-9-11-4-2-3-5-13(11)18/h2-8,10,19H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyCSTUMLMQLANOHQ-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.35
Rot. Bonds4

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

N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 22516485) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID22516485
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC NameN-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2NC1=O
InChIInChI=1S/C17H16ClN3O4S/c1-10-16(22)20-14-7-6-12(8-15(14)21-17(10)23)26(24,25)19-9-11-4-2-3-5-13(11)18/h2-8,10,19H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyCSTUMLMQLANOHQ-UHFFFAOYSA-N
XLogP2.35
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 22516485) is N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is CC1C(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2NC1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is CSTUMLMQLANOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-10-16(22)20-14-7-6-12(8-15(14)21-17(10)23)26(24,25)19-9-11-4-2-3-5-13(11)18/h2-8,10,19H,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 393.85 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 22516485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).