(3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide

C35H32N4O5S — CID 163729263

IUPAC(3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide
SMILESCS(=O)(=O)CC(=O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C35H32N4O5S/c1-45(43,44)25-33(40)32-24-36(34(41)38(28-14-4-2-5-15-28)29-16-6-3-7-17-29)22-23-37(32)35(42)39-30-18-10-8-12-26(30)20-21-27-13-9-11-19-31(27)39/h2-21,32H,22-25H2,1H3/t32-/m0/s1
InChIKeyKYEXMSCQXREKOB-YTTGMZPUSA-N
MW620.73 g/mol
LogP5.99
Rot. Bonds5

About (3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide

(3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide (PubChem CID 163729263) has the molecular formula C35H32N4O5S and a molecular weight of 620.73 g/mol. Its IUPAC name is (3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide
PubChem CID163729263
Molecular FormulaC35H32N4O5S
Molecular Weight620.73 g/mol
Exact Mass620.21
IUPAC Name(3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide
SMILESCS(=O)(=O)CC(=O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C35H32N4O5S/c1-45(43,44)25-33(40)32-24-36(34(41)38(28-14-4-2-5-15-28)29-16-6-3-7-17-29)22-23-37(32)35(42)39-30-18-10-8-12-26(30)20-21-27-13-9-11-19-31(27)39/h2-21,32H,22-25H2,1H3/t32-/m0/s1
InChIKeyKYEXMSCQXREKOB-YTTGMZPUSA-N
XLogP5.99
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
CID 139448744
(3S)-3-N-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
CID 166897251
(3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
CID 166897316
(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526824
(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163903853
3-(hydroxymethyl)-N,N-diphenylpyrrolidine-1-carboxamide
CID 91660515
(2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
CID 139448722
(2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid
CID 139449162
4-(2-hydroxyphenyl)-N,N-diphenylpiperazine-1-carboxamide
CID 14302847
2-[amino(phenyl)carbamoyl]piperazine-1,4-dicarboxylic acid
CID 22322193
4-methyl-N,N-diphenylpiperidine-1-carboxamide
CID 71122865
N,N-diphenyl-4-(piperidine-1-carbonyl)piperazine-1-carboxamide
CID 991675

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide (CID 163729263) is (3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide is CS(=O)(=O)CC(=O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of (3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide?
The InChIKey is KYEXMSCQXREKOB-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H32N4O5S/c1-45(43,44)25-33(40)32-24-36(34(41)38(28-14-4-2-5-15-28)29-16-6-3-7-17-29)22-23-37(32)35(42)39-30-18-10-8-12-26(30)20-21-27-13-9-11-19-31(27)39/h2-21,32H,22-25H2,1H3/t32-/m0/s1.
What are the key properties of (3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide?
(3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide has a molecular weight of 620.73 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide is sourced from PubChem (CID 163729263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).