1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone

C22H29N3O4S — CID 130317884

IUPAC1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone
SMILESCCNS(=O)(=O)Nc1ccc2c(c1)N(C(=O)COCC(C)C)c1ccccc1CC2
InChIInChI=1S/C22H29N3O4S/c1-4-23-30(27,28)24-19-12-11-18-10-9-17-7-5-6-8-20(17)25(21(18)13-19)22(26)15-29-14-16(2)3/h5-8,11-13,16,23-24H,4,9-10,14-15H2,1-3H3
InChIKeyDKPSVGHSGUBDNH-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.39
Rot. Bonds8

About 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone

1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone (PubChem CID 130317884) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone.

Molecular Properties

Compound Name1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone
PubChem CID130317884
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone
SMILESCCNS(=O)(=O)Nc1ccc2c(c1)N(C(=O)COCC(C)C)c1ccccc1CC2
InChIInChI=1S/C22H29N3O4S/c1-4-23-30(27,28)24-19-12-11-18-10-9-17-7-5-6-8-20(17)25(21(18)13-19)22(26)15-29-14-16(2)3/h5-8,11-13,16,23-24H,4,9-10,14-15H2,1-3H3
InChIKeyDKPSVGHSGUBDNH-UHFFFAOYSA-N
XLogP3.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone?
The IUPAC name of 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone (CID 130317884) is 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone.
What is the SMILES notation for 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone?
The canonical SMILES for 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone is CCNS(=O)(=O)Nc1ccc2c(c1)N(C(=O)COCC(C)C)c1ccccc1CC2.
What is the InChIKey of 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone?
The InChIKey is DKPSVGHSGUBDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-23-30(27,28)24-19-12-11-18-10-9-17-7-5-6-8-20(17)25(21(18)13-19)22(26)15-29-14-16(2)3/h5-8,11-13,16,23-24H,4,9-10,14-15H2,1-3H3.
What are the key properties of 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone?
1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone has a molecular weight of 431.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone is sourced from PubChem (CID 130317884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).