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

C13H17ClN2O4S — CID 119964359

IUPACmethyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CCCNC2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)9-4-5-12(11(14)7-9)21(18,19)16-10-3-2-6-15-8-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3
InChIKeyVULHSFSDAHFHTL-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.16
Rot. Bonds4

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

methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate (PubChem CID 119964359) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate
PubChem CID119964359
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Namemethyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CCCNC2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)9-4-5-12(11(14)7-9)21(18,19)16-10-3-2-6-15-8-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3
InChIKeyVULHSFSDAHFHTL-UHFFFAOYSA-N
XLogP1.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate
CID 119967067
methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate
CID 104982557
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
methyl 4-chloro-3-(piperidin-4-ylsulfamoyl)benzoate
CID 43603231
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
methyl 2-(piperidin-3-ylsulfamoyl)benzoate;hydrochloride
CID 119964550
2,5-dichloro-4-methoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964367
methyl 3-methoxy-4-(piperidin-4-ylsulfamoyl)benzoate
CID 120706280
methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
CID 104645715
4-chloro-2-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723768
4-bromo-2,6-dichloro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 95400196
5-chloro-2-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716768

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate?
The IUPAC name of methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate (CID 119964359) is methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate?
The InChIKey is VULHSFSDAHFHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-13(17)9-4-5-12(11(14)7-9)21(18,19)16-10-3-2-6-15-8-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3.
What are the key properties of methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate?
methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate has a molecular weight of 332.81 g/mol, XLogP of 1.16, 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-(piperidin-3-ylsulfamoyl)benzoate is sourced from PubChem (CID 119964359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).