2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium

C17H27ClN3O3S+ — CID 7686137

IUPAC2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C17H26ClN3O3S/c1-3-20(4-2)11-9-19-17(22)14-7-8-15(18)16(13-14)21-10-5-6-12-25(21,23)24/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,22)/p+1
InChIKeyWIJWRZPNWMUUQZ-UHFFFAOYSA-O
MW388.94 g/mol
LogP0.92
Rot. Bonds7

About 2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium

2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium (PubChem CID 7686137) has the molecular formula C17H27ClN3O3S+ and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium
PubChem CID7686137
Molecular FormulaC17H27ClN3O3S+
Molecular Weight388.94 g/mol
Exact Mass388.15
IUPAC Name2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C17H26ClN3O3S/c1-3-20(4-2)11-9-19-17(22)14-7-8-15(18)16(13-14)21-10-5-6-12-25(21,23)24/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,22)/p+1
InChIKeyWIJWRZPNWMUUQZ-UHFFFAOYSA-O
XLogP0.92
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-propylbenzamide
CID 7686148
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
CID 110295560
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618019
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 71827935
4-chloro-N-(5-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516998
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 7659014
4-chloro-N-(3-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516991
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-ethyl-N-phenylbenzamide
CID 110295565
N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 71828383
4-chloro-N-(2,5-difluorophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516982
3-(1,1-dioxothiazinan-2-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 7686230
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-(1-methylindol-4-yl)benzamide
CID 71704555

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium?
The IUPAC name of 2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium (CID 7686137) is 2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium?
The canonical SMILES for 2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium is CC[NH+](CC)CCNC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium?
The InChIKey is WIJWRZPNWMUUQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26ClN3O3S/c1-3-20(4-2)11-9-19-17(22)14-7-8-15(18)16(13-14)21-10-5-6-12-25(21,23)24/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,22)/p+1.
What are the key properties of 2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium?
2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium has a molecular weight of 388.94 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 7686137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).