5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine

C18H29ClN2O4S — CID 55903242

IUPAC5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCCCCN(CCCC)S(=O)(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H29ClN2O4S/c1-3-5-9-21(10-6-4-2)26(22,23)20-8-7-15-13-16(19)18-17(14-15)24-11-12-25-18/h13-14,20H,3-12H2,1-2H3
InChIKeyQKGOYEIFELLXJC-UHFFFAOYSA-N
MW404.96 g/mol
LogP3.39
Rot. Bonds11

About 5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine

5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 55903242) has the molecular formula C18H29ClN2O4S and a molecular weight of 404.96 g/mol. Its IUPAC name is 5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID55903242
Molecular FormulaC18H29ClN2O4S
Molecular Weight404.96 g/mol
Exact Mass404.15
IUPAC Name5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCCCCN(CCCC)S(=O)(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H29ClN2O4S/c1-3-5-9-21(10-6-4-2)26(22,23)20-8-7-15-13-16(19)18-17(14-15)24-11-12-25-18/h13-14,20H,3-12H2,1-2H3
InChIKeyQKGOYEIFELLXJC-UHFFFAOYSA-N
XLogP3.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 55464121
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 30668156
3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide
CID 55464111
1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine
CID 111158753
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131473
1-butyl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]guanidine
CID 111059297
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974635
(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 55466899
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine (CID 55903242) is 5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine is CCCCN(CCCC)S(=O)(=O)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is QKGOYEIFELLXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O4S/c1-3-5-9-21(10-6-4-2)26(22,23)20-8-7-15-13-16(19)18-17(14-15)24-11-12-25-18/h13-14,20H,3-12H2,1-2H3.
What are the key properties of 5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine?
5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 404.96 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 55903242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).