methyl 4-chloro-3-(diethylsulfamoyl)benzoate

C12H16ClNO4S — CID 797030

IUPACmethyl 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-4-14(5-2)19(16,17)11-8-9(12(15)18-3)6-7-10(11)13/h6-8H,4-5H2,1-3H3
InChIKeyRBBVLSXRMDOLEN-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.16
Rot. Bonds5

About methyl 4-chloro-3-(diethylsulfamoyl)benzoate

methyl 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 797030) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is methyl 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID797030
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namemethyl 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-4-14(5-2)19(16,17)11-8-9(12(15)18-3)6-7-10(11)13/h6-8H,4-5H2,1-3H3
InChIKeyRBBVLSXRMDOLEN-UHFFFAOYSA-N
XLogP2.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-Chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1070198
Methyl 2,4-dichloro-5-(pyrrolidin-1-ylsulfonyl)benzoate
CID 767113
2,4-Dichloro-5-(diethylsulfamoyl)benzoic acid
CID 767908
3-(Azepane-1-sulfonyl)-4-chloro-benzoic acid
CID 2318451
[2-Oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534457
Methyl 2,4-dichloro-5-[(2-oxo-1-pyrrolidinyl)sulfonyl]benzoate
CID 2994166
Methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2843192
4-Chloro-3-(piperidine-1-sulfonyl)-benzoic acid
CID 767899
4-Chloro-3-(morpholine-4-sulfonyl)benzoic acid
CID 767900
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2114721
[2-(Butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2461830

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of methyl 4-chloro-3-(diethylsulfamoyl)benzoate (CID 797030) is methyl 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is RBBVLSXRMDOLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-4-14(5-2)19(16,17)11-8-9(12(15)18-3)6-7-10(11)13/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
methyl 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 305.78 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 797030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).