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

C22H30N4O3S — CID 127042259

IUPAC2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone
SMILESCCNS(=O)(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2
InChIInChI=1S/C22H30N4O3S/c1-4-23-30(28,29)24-19-14-13-18-12-11-17-9-7-8-10-20(17)26(21(18)15-19)22(27)16-25(5-2)6-3/h7-10,13-15,23-24H,4-6,11-12,16H2,1-3H3
InChIKeyCRTIQLWMRMCHKU-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.06
Rot. Bonds8

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

2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone (PubChem CID 127042259) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone.

Molecular Properties

Compound Name2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone
PubChem CID127042259
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone
SMILESCCNS(=O)(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2
InChIInChI=1S/C22H30N4O3S/c1-4-23-30(28,29)24-19-14-13-18-12-11-17-9-7-8-10-20(17)26(21(18)15-19)22(27)16-25(5-2)6-3/h7-10,13-15,23-24H,4-6,11-12,16H2,1-3H3
InChIKeyCRTIQLWMRMCHKU-UHFFFAOYSA-N
XLogP3.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone?
The IUPAC name of 2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone (CID 127042259) is 2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone.
What is the SMILES notation for 2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone?
The canonical SMILES for 2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone is CCNS(=O)(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2.
What is the InChIKey of 2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone?
The InChIKey is CRTIQLWMRMCHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-4-23-30(28,29)24-19-14-13-18-12-11-17-9-7-8-10-20(17)26(21(18)15-19)22(27)16-25(5-2)6-3/h7-10,13-15,23-24H,4-6,11-12,16H2,1-3H3.
What are the key properties of 2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone?
2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone has a molecular weight of 430.57 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone is sourced from PubChem (CID 127042259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).