methyl 2-chloro-5-(diethylsulfamoyl)benzoate

C12H16ClNO4S — CID 2843192

IUPACmethyl 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C12H16ClNO4S/c1-4-14(5-2)19(16,17)9-6-7-11(13)10(8-9)12(15)18-3/h6-8H,4-5H2,1-3H3
InChIKeyYIYAKNSJAKSAPW-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.16
Rot. Bonds5

About methyl 2-chloro-5-(diethylsulfamoyl)benzoate

methyl 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 2843192) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is methyl 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID2843192
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namemethyl 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C12H16ClNO4S/c1-4-14(5-2)19(16,17)9-6-7-11(13)10(8-9)12(15)18-3/h6-8H,4-5H2,1-3H3
InChIKeyYIYAKNSJAKSAPW-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

2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid
CID 767893
4-Chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid
CID 32335
Methyl 2,4-dichloro-5-(pyrrolidin-1-ylsulfonyl)benzoate
CID 767113
2,4-Dichloro-5-(diethylsulfamoyl)benzoic acid
CID 767908
Methyl 2,4-dichloro-5-[(2-oxo-1-pyrrolidinyl)sulfonyl]benzoate
CID 2994166
2-Chloro-5-{[isopropyl(methyl)amino]sulfonyl}benzoic acid
CID 2555978
2-Chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
Methyl 4-chloro-3-[(diethylamino)sulfonyl]benzoate
CID 797030
Ethyl 4-chloro-3-(pyrrolidin-1-ylsulfonyl)benzoate
CID 6462758
5-[4-(Benzenesulfonyl)piperazin-1-yl]sulfonyl-2-chlorobenzoic acid
CID 16286769
(5-Methyl-2-oxooxolan-3-yl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16303267

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of methyl 2-chloro-5-(diethylsulfamoyl)benzoate (CID 2843192) is methyl 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is YIYAKNSJAKSAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-4-14(5-2)19(16,17)9-6-7-11(13)10(8-9)12(15)18-3/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 2-chloro-5-(diethylsulfamoyl)benzoate?
methyl 2-chloro-5-(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 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2843192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).