methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate

C14H19NO5S2 — CID 97414750

IUPACmethyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@@]2(OC)CCSC2)cc1
InChIInChI=1S/C14H19NO5S2/c1-19-13(16)11-3-5-12(6-4-11)22(17,18)15-9-14(20-2)7-8-21-10-14/h3-6,15H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyKFBOPJMFCDOEMU-AWEZNQCLSA-N
MW345.44 g/mol
LogP1.27
Rot. Bonds6

About methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate

methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate (PubChem CID 97414750) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate
PubChem CID97414750
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Namemethyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@@]2(OC)CCSC2)cc1
InChIInChI=1S/C14H19NO5S2/c1-19-13(16)11-3-5-12(6-4-11)22(17,18)15-9-14(20-2)7-8-21-10-14/h3-6,15H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyKFBOPJMFCDOEMU-AWEZNQCLSA-N
XLogP1.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate with MolForge

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Related Compounds

methyl N-[4-[(3-methoxythiolan-3-yl)methylsulfamoyl]phenyl]carbamate
CID 72717990
4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
CID 90584402
3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide
CID 97414736
methyl 4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoate
CID 65112879
methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]benzoate;hydrochloride
CID 119958825
5-ethyl-N-[[(3S)-3-methoxythiolan-3-yl]methyl]thiophene-2-sulfonamide
CID 97414702
5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
CID 90584395
N-[4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]-3-methylphenyl]propanamide
CID 97414748
methyl 4-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methylsulfamoyl]benzoate
CID 95986142
N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide
CID 90584286
2-(4-methoxyphenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]ethanesulfonamide
CID 97414730
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate (CID 97414750) is methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NC[C@@]2(OC)CCSC2)cc1.
What is the InChIKey of methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate?
The InChIKey is KFBOPJMFCDOEMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-19-13(16)11-3-5-12(6-4-11)22(17,18)15-9-14(20-2)7-8-21-10-14/h3-6,15H,7-10H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate?
methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate has a molecular weight of 345.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 97414750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).