4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid

C17H19NO5S2 — CID 1154153

IUPAC4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H19NO5S2/c19-17(20)13-5-7-16(8-6-13)25(21,22)18(11-14-3-1-9-23-14)12-15-4-2-10-24-15/h2,4-8,10,14H,1,3,9,11-12H2,(H,19,20)/t14-/m0/s1
InChIKeyBYSQXYQCIQKQSU-AWEZNQCLSA-N
MW381.48 g/mol
LogP2.82
Rot. Bonds7

About 4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid

4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 1154153) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
PubChem CID1154153
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC Name4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H19NO5S2/c19-17(20)13-5-7-16(8-6-13)25(21,22)18(11-14-3-1-9-23-14)12-15-4-2-10-24-15/h2,4-8,10,14H,1,3,9,11-12H2,(H,19,20)/t14-/m0/s1
InChIKeyBYSQXYQCIQKQSU-AWEZNQCLSA-N
XLogP2.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
CID 6971383
4-ethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55386619
1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 6551564
3-fluoro-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 46458741
3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 39982805
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 60681211
4-methoxy-3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 112823045
2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)chromene-6-sulfonamide
CID 39982795
4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1169521
4-[methyl(propan-2-yl)sulfamoyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55507704
4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid
CID 1083177
2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 17429230

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid (CID 1154153) is 4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is BYSQXYQCIQKQSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO5S2/c19-17(20)13-5-7-16(8-6-13)25(21,22)18(11-14-3-1-9-23-14)12-15-4-2-10-24-15/h2,4-8,10,14H,1,3,9,11-12H2,(H,19,20)/t14-/m0/s1.
What are the key properties of 4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1154153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).