3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride

C13H15Cl2NO4S — CID 82911090

IUPAC3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCN(C(=O)COc1ccc(S(=O)(=O)Cl)cc1Cl)C1CC1
InChIInChI=1S/C13H15Cl2NO4S/c1-2-16(9-3-4-9)13(17)8-20-12-6-5-10(7-11(12)14)21(15,18)19/h5-7,9H,2-4,8H2,1H3
InChIKeyDMNGQSKBWWPUJN-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.66
Rot. Bonds6

About 3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride

3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82911090) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82911090
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
SMILESCCN(C(=O)COc1ccc(S(=O)(=O)Cl)cc1Cl)C1CC1
InChIInChI=1S/C13H15Cl2NO4S/c1-2-16(9-3-4-9)13(17)8-20-12-6-5-10(7-11(12)14)21(15,18)19/h5-7,9H,2-4,8H2,1H3
InChIKeyDMNGQSKBWWPUJN-UHFFFAOYSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
2-(2-amino-4-methylphenoxy)-N-cyclopropyl-N-ethylacetamide
CID 54957478
2-(2-amino-4-bromophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 65431648
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-cyclopropyl-N-ethylacetamide
CID 61487978
4-chloro-3-[cyclopentyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 65372864
2-(2-amino-5-methylphenoxy)-N-cyclopropyl-N-ethylacetamide
CID 54957324
N-cyclopropyl-N-ethyl-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854538
2-[2-(aminomethyl)-5-chlorophenoxy]-N-cyclopropyl-N-ethylacetamide
CID 114322280
2-[2-chloro-4-(2-methylpropylsulfamoyl)phenoxy]-N,N-diethylacetamide
CID 1007844
2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78815113
2-(5-chloro-2-cyanophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 80708889

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride (CID 82911090) is 3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride is CCN(C(=O)COc1ccc(S(=O)(=O)Cl)cc1Cl)C1CC1.
What is the InChIKey of 3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is DMNGQSKBWWPUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-2-16(9-3-4-9)13(17)8-20-12-6-5-10(7-11(12)14)21(15,18)19/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride?
3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 352.24 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82911090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).