methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate

C12H15ClN2O4S — CID 119967067

IUPACmethyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CCNC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O4S/c1-19-12(16)8-2-3-11(10(13)6-8)20(17,18)15-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7H2,1H3
InChIKeyDPJWXNKKYAGQNY-UHFFFAOYSA-N
MW318.78 g/mol
LogP0.77
Rot. Bonds4

About methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate

methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate (PubChem CID 119967067) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate
PubChem CID119967067
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Namemethyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CCNC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O4S/c1-19-12(16)8-2-3-11(10(13)6-8)20(17,18)15-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7H2,1H3
InChIKeyDPJWXNKKYAGQNY-UHFFFAOYSA-N
XLogP0.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate
CID 119964359
methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate
CID 104982557
methyl 4-chloro-3-(piperidin-4-ylsulfamoyl)benzoate
CID 43603231
methyl 3-methoxy-4-(piperidin-4-ylsulfamoyl)benzoate
CID 120706280
dimethyl 5-(pyrrolidin-3-ylsulfamoyl)benzene-1,3-dicarboxylate;hydrochloride
CID 119967037
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
2-chloro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967181
methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate
CID 119960838
methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride
CID 119967312
2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79684857
5-chloro-4-methoxy-2-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 120707594

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate?
The IUPAC name of methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate (CID 119967067) is methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NC2CCNC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate?
The InChIKey is DPJWXNKKYAGQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-19-12(16)8-2-3-11(10(13)6-8)20(17,18)15-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7H2,1H3.
What are the key properties of methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate?
methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate has a molecular weight of 318.78 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate is sourced from PubChem (CID 119967067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).