[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate

C23H21N3O4S — CID 59676642

IUPAC[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C23H21N3O4S/c1-16-12-14-18(15-13-16)31(28,29)30-25-22-23(27)26(2)20-11-7-6-10-19(20)21(24-22)17-8-4-3-5-9-17/h3-15,22,25H,1-2H3
InChIKeyTZCZSQMICVHIJP-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.05
Rot. Bonds5

About [(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate

[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate (PubChem CID 59676642) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is [(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate
PubChem CID59676642
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C23H21N3O4S/c1-16-12-14-18(15-13-16)31(28,29)30-25-22-23(27)26(2)20-11-7-6-10-19(20)21(24-22)17-8-4-3-5-9-17/h3-15,22,25H,1-2H3
InChIKeyTZCZSQMICVHIJP-UHFFFAOYSA-N
XLogP3.05
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate (CID 59676642) is [(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of [(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate?
The InChIKey is TZCZSQMICVHIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-16-12-14-18(15-13-16)31(28,29)30-25-22-23(27)26(2)20-11-7-6-10-19(20)21(24-22)17-8-4-3-5-9-17/h3-15,22,25H,1-2H3.
What are the key properties of [(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate?
[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate has a molecular weight of 435.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 59676642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).