methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate

C13H17ClN2O4S — CID 104982557

IUPACmethyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H]2CCCNC2)c1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)9-4-5-11(14)12(7-9)21(18,19)16-10-3-2-6-15-8-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyBOZHKTAGNPGTQN-JTQLQIEISA-N
MW332.81 g/mol
LogP1.16
Rot. Bonds4

About methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate

methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate (PubChem CID 104982557) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate
PubChem CID104982557
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Namemethyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H]2CCCNC2)c1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)9-4-5-11(14)12(7-9)21(18,19)16-10-3-2-6-15-8-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyBOZHKTAGNPGTQN-JTQLQIEISA-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-(piperidin-3-ylsulfamoyl)benzoate
CID 119964359
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 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate
CID 119967067
2,5-dichloro-4-methoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964367
methyl 2-(piperidin-3-ylsulfamoyl)benzoate;hydrochloride
CID 119964550
methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
CID 104645715
methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate
CID 96999446
methyl 3-methoxy-4-(piperidin-4-ylsulfamoyl)benzoate
CID 120706280
4-bromo-2,6-dichloro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 95400196
methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate
CID 30872655

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate (CID 104982557) is methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H]2CCCNC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate?
The InChIKey is BOZHKTAGNPGTQN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-13(17)9-4-5-11(14)12(7-9)21(18,19)16-10-3-2-6-15-8-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate?
methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]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 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate is sourced from PubChem (CID 104982557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).