(3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide

C35H34N6O6S — CID 166897316

IUPAC(3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
SMILESCN(C)S(=O)(=O)NC(=O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIInChI=1S/C35H34N6O6S/c1-37(2)48(46,47)36-33(43)31-24-38(34(44)40(26-14-5-3-6-15-26)27-16-7-4-8-17-27)21-22-39(31)35(45)41-29-19-11-9-13-25(29)23-32(42)28-18-10-12-20-30(28)41/h3-20,31H,21-24H2,1-2H3,(H,36,43)/t31-/m0/s1
InChIKeyXXUHMWGVUPYBER-HKBQPEDESA-N
MW666.76 g/mol
LogP4.55
Rot. Bonds5

About (3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide

(3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide (PubChem CID 166897316) has the molecular formula C35H34N6O6S and a molecular weight of 666.76 g/mol. Its IUPAC name is (3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
PubChem CID166897316
Molecular FormulaC35H34N6O6S
Molecular Weight666.76 g/mol
Exact Mass666.23
IUPAC Name(3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
SMILESCN(C)S(=O)(=O)NC(=O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIInChI=1S/C35H34N6O6S/c1-37(2)48(46,47)36-33(43)31-24-38(34(44)40(26-14-5-3-6-15-26)27-16-7-4-8-17-27)21-22-39(31)35(45)41-29-19-11-9-13-25(29)23-32(42)28-18-10-12-20-30(28)41/h3-20,31H,21-24H2,1-2H3,(H,36,43)/t31-/m0/s1
InChIKeyXXUHMWGVUPYBER-HKBQPEDESA-N
XLogP4.55
TPSA130.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.76
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide (CID 166897316) is (3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide is CN(C)S(=O)(=O)NC(=O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2CC(=O)c2ccccc21.
What is the InChIKey of (3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide?
The InChIKey is XXUHMWGVUPYBER-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34N6O6S/c1-37(2)48(46,47)36-33(43)31-24-38(34(44)40(26-14-5-3-6-15-26)27-16-7-4-8-17-27)21-22-39(31)35(45)41-29-19-11-9-13-25(29)23-32(42)28-18-10-12-20-30(28)41/h3-20,31H,21-24H2,1-2H3,(H,36,43)/t31-/m0/s1.
What are the key properties of (3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide?
(3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide has a molecular weight of 666.76 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 166897316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).