methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate

C14H20N2O4S — CID 104645715

IUPACmethyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N[C@@H]2CCCNC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)12-6-4-11(5-7-12)10-21(18,19)16-13-3-2-8-15-9-13/h4-7,13,15-16H,2-3,8-10H2,1H3/t13-/m1/s1
InChIKeyCBASCEJEBSQALW-CYBMUJFWSA-N
MW312.39 g/mol
LogP0.64
Rot. Bonds5

About methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate

methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate (PubChem CID 104645715) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
PubChem CID104645715
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N[C@@H]2CCCNC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)12-6-4-11(5-7-12)10-21(18,19)16-13-3-2-8-15-9-13/h4-7,13,15-16H,2-3,8-10H2,1H3/t13-/m1/s1
InChIKeyCBASCEJEBSQALW-CYBMUJFWSA-N
XLogP0.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate
CID 104982557
methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate
CID 119964359
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 4-(2-piperidin-3-ylethyl)benzoate
CID 126844861
methyl 4-[(2-aminocyclopropyl)sulfamoylmethyl]benzoate
CID 43597111
1-(3-chloro-4-fluorophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide
CID 120876434
2-methoxy-N-[(3R)-piperidin-3-yl]ethanesulfonamide
CID 104645644
methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate
CID 43173155
methyl 4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]benzoate
CID 81139605
methyl 2-(piperidin-3-ylsulfamoyl)benzoate;hydrochloride
CID 119964550

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate (CID 104645715) is methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)N[C@@H]2CCCNC2)cc1.
What is the InChIKey of methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate?
The InChIKey is CBASCEJEBSQALW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-20-14(17)12-6-4-11(5-7-12)10-21(18,19)16-13-3-2-8-15-9-13/h4-7,13,15-16H,2-3,8-10H2,1H3/t13-/m1/s1.
What are the key properties of methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate?
methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate has a molecular weight of 312.39 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 104645715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).