4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide

C24H21N3O4S — CID 57399641

IUPAC4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)cc1
InChIInChI=1S/C24H21N3O4S/c1-17-11-13-19(14-12-17)32(30,31)26-23-24(29)27(15-16-28)21-10-6-5-9-20(21)22(25-23)18-7-3-2-4-8-18/h2-14,16,23,26H,15H2,1H3
InChIKeyNXQFTPUSAJTTSM-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.68
Rot. Bonds6

About 4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide

4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide (PubChem CID 57399641) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide
PubChem CID57399641
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)cc1
InChIInChI=1S/C24H21N3O4S/c1-17-11-13-19(14-12-17)32(30,31)26-23-24(29)27(15-16-28)21-10-6-5-9-20(21)22(25-23)18-7-3-2-4-8-18/h2-14,16,23,26H,15H2,1H3
InChIKeyNXQFTPUSAJTTSM-UHFFFAOYSA-N
XLogP2.68
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide (CID 57399641) is 4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)cc1.
What is the InChIKey of 4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide?
The InChIKey is NXQFTPUSAJTTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-17-11-13-19(14-12-17)32(30,31)26-23-24(29)27(15-16-28)21-10-6-5-9-20(21)22(25-23)18-7-3-2-4-8-18/h2-14,16,23,26H,15H2,1H3.
What are the key properties of 4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide?
4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide has a molecular weight of 447.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide is sourced from PubChem (CID 57399641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).