methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate

C17H23ClN2O5S — CID 96999446

IUPACmethyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CCN([C@H]3CCOC3)CC2)c1
InChIInChI=1S/C17H23ClN2O5S/c1-24-17(21)12-2-3-15(18)16(10-12)26(22,23)19-13-4-7-20(8-5-13)14-6-9-25-11-14/h2-3,10,13-14,19H,4-9,11H2,1H3/t14-/m0/s1
InChIKeyNTSNGBLGBCAUDO-AWEZNQCLSA-N
MW402.90 g/mol
LogP1.66
Rot. Bonds5

About methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate

methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate (PubChem CID 96999446) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate
PubChem CID96999446
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Namemethyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CCN([C@H]3CCOC3)CC2)c1
InChIInChI=1S/C17H23ClN2O5S/c1-24-17(21)12-2-3-15(18)16(10-12)26(22,23)19-13-4-7-20(8-5-13)14-6-9-25-11-14/h2-3,10,13-14,19H,4-9,11H2,1H3/t14-/m0/s1
InChIKeyNTSNGBLGBCAUDO-AWEZNQCLSA-N
XLogP1.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate with MolForge

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Related Compounds

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methyl 4-chloro-3-[[(3S)-piperidin-3-yl]sulfamoyl]benzoate
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methyl 4-chloro-3-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]sulfonylbenzoate
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methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
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6-chloro-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyridine-3-sulfonamide
CID 97012651
methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate
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methyl 3-chloro-4-(piperidin-3-ylsulfamoyl)benzoate
CID 119964359
(2-methylphenyl)methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672240
methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate
CID 119967067
4-chloro-3-[(3-methoxycyclopentyl)sulfamoyl]benzoic acid
CID 103091370

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate (CID 96999446) is methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CCN([C@H]3CCOC3)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate?
The InChIKey is NTSNGBLGBCAUDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-24-17(21)12-2-3-15(18)16(10-12)26(22,23)19-13-4-7-20(8-5-13)14-6-9-25-11-14/h2-3,10,13-14,19H,4-9,11H2,1H3/t14-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate?
methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate has a molecular weight of 402.90 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]sulfamoyl]benzoate is sourced from PubChem (CID 96999446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).