methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate

C14H17NO6S — CID 126831985

IUPACmethyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H17NO6S/c1-20-14(17)9-5-6-10(12(8-9)22(2,18)19)15-13(16)11-4-3-7-21-11/h5-6,8,11H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyAEKKKGUBJCWTGA-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.99
Rot. Bonds4

About methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate

methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate (PubChem CID 126831985) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate
PubChem CID126831985
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namemethyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H17NO6S/c1-20-14(17)9-5-6-10(12(8-9)22(2,18)19)15-13(16)11-4-3-7-21-11/h5-6,8,11H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyAEKKKGUBJCWTGA-UHFFFAOYSA-N
XLogP0.99
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 1086797
(2S)-N-(4-fluoro-2-methoxyphenyl)oxolane-2-carboxamide
CID 32608102
(2S)-N-[4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7926588
N-[5-fluoro-2-(methanesulfonamido)phenyl]oxolane-2-carboxamide
CID 113093316
3-methyl-4-(oxolane-2-carbonylamino)benzoic acid
CID 16774236
N-(4-methoxy-3-sulfamoylphenyl)oxolane-2-carboxamide
CID 43212401
N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide
CID 42906730
3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855724
methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate
CID 67129331
N-[5-bromo-2-(ethylamino)phenyl]oxolane-2-carboxamide
CID 75499394
N-(3-hydroxy-2-methylphenyl)oxolane-2-carboxamide
CID 64793799
(2S)-N-[2-tert-butyl-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 58409794

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate?
The IUPAC name of methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate (CID 126831985) is methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate?
The canonical SMILES for methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate is COC(=O)c1ccc(NC(=O)C2CCCO2)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate?
The InChIKey is AEKKKGUBJCWTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-20-14(17)9-5-6-10(12(8-9)22(2,18)19)15-13(16)11-4-3-7-21-11/h5-6,8,11H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate?
methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate has a molecular weight of 327.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate is sourced from PubChem (CID 126831985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).