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

C34H31N5O6S — CID 166897251

IUPAC(3S)-3-N-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
SMILESCS(=O)(=O)NC(=O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIInChI=1S/C34H31N5O6S/c1-46(44,45)35-32(41)30-23-36(33(42)38(25-13-4-2-5-14-25)26-15-6-3-7-16-26)20-21-37(30)34(43)39-28-18-10-8-12-24(28)22-31(40)27-17-9-11-19-29(27)39/h2-19,30H,20-23H2,1H3,(H,35,41)/t30-/m0/s1
InChIKeyAJKAYGZLGOTNKU-PMERELPUSA-N
MW637.72 g/mol
LogP4.70
Rot. Bonds4

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

(3S)-3-N-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide (PubChem CID 166897251) has the molecular formula C34H31N5O6S and a molecular weight of 637.72 g/mol. Its IUPAC name is (3S)-3-N-methylsulfonyl-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-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
PubChem CID166897251
Molecular FormulaC34H31N5O6S
Molecular Weight637.72 g/mol
Exact Mass637.20
IUPAC Name(3S)-3-N-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
SMILESCS(=O)(=O)NC(=O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIInChI=1S/C34H31N5O6S/c1-46(44,45)35-32(41)30-23-36(33(42)38(25-13-4-2-5-14-25)26-15-6-3-7-16-26)20-21-37(30)34(43)39-28-18-10-8-12-24(28)22-31(40)27-17-9-11-19-29(27)39/h2-19,30H,20-23H2,1H3,(H,35,41)/t30-/m0/s1
InChIKeyAJKAYGZLGOTNKU-PMERELPUSA-N
XLogP4.70
TPSA127.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.72
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-methylsulfonyl-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-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide (CID 166897251) is (3S)-3-N-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide is CS(=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-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide?
The InChIKey is AJKAYGZLGOTNKU-PMERELPUSA-N. The full InChI is InChI=1S/C34H31N5O6S/c1-46(44,45)35-32(41)30-23-36(33(42)38(25-13-4-2-5-14-25)26-15-6-3-7-16-26)20-21-37(30)34(43)39-28-18-10-8-12-24(28)22-31(40)27-17-9-11-19-29(27)39/h2-19,30H,20-23H2,1H3,(H,35,41)/t30-/m0/s1.
What are the key properties of (3S)-3-N-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide?
(3S)-3-N-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide has a molecular weight of 637.72 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 166897251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).