3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid

C17H17NO5S — CID 87481287

IUPAC3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H17NO5S/c1-18(10-15-11-23-15)24(21,22)16-7-3-5-13(9-16)12-4-2-6-14(8-12)17(19)20/h2-9,15H,10-11H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyJXRXCIHKAARWKK-HNNXBMFYSA-N
MW347.39 g/mol
LogP2.07
Rot. Bonds6

About 3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid

3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid (PubChem CID 87481287) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid
PubChem CID87481287
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H17NO5S/c1-18(10-15-11-23-15)24(21,22)16-7-3-5-13(9-16)12-4-2-6-14(8-12)17(19)20/h2-9,15H,10-11H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyJXRXCIHKAARWKK-HNNXBMFYSA-N
XLogP2.07
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid
CID 87481986
3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253102
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 63694828
3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid
CID 61384560
N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 51673993
4-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253100
4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide
CID 87253101
3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791453
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
CID 104651414
3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 59162117

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid (CID 87481287) is 3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid is CN(C[C@H]1CO1)S(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid?
The InChIKey is JXRXCIHKAARWKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-18(10-15-11-23-15)24(21,22)16-7-3-5-13(9-16)12-4-2-6-14(8-12)17(19)20/h2-9,15H,10-11H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of 3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid?
3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 87481287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).