4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid

C18H15NO5S2 — CID 91148335

IUPAC4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(Cc2ccsc2)c1Oc1ccccc1
InChIInChI=1S/C18H15NO5S2/c19-26(22,23)16-10-14(18(20)21)9-13(8-12-6-7-25-11-12)17(16)24-15-4-2-1-3-5-15/h1-7,9-11H,8H2,(H,20,21)(H2,19,22,23)
InChIKeyCAQUMHHMXVZSHK-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.48
Rot. Bonds6

About 4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid

4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid (PubChem CID 91148335) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid
PubChem CID91148335
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Name4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(Cc2ccsc2)c1Oc1ccccc1
InChIInChI=1S/C18H15NO5S2/c19-26(22,23)16-10-14(18(20)21)9-13(8-12-6-7-25-11-12)17(16)24-15-4-2-1-3-5-15/h1-7,9-11H,8H2,(H,20,21)(H2,19,22,23)
InChIKeyCAQUMHHMXVZSHK-UHFFFAOYSA-N
XLogP3.48
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

11-((2-((Thiophene-2-sulfonyl)amino)ethyl)sulfanyl)-6,11-dihydrodibenzo(b,e)oxepine-2-carboxylic acid
CID 3078925
3-(benzenesulfonyl)-2-oxo-2H-chromene-6-carboxylic acid
CID 7185002
3-Butylsulfanyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 12274605
3-[3-(2-Carboxyethyl)-4-(4-thiophen-2-ylbutoxy)benzoyl]benzoic acid
CID 44328114
9-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid
CID 140110989
8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid
CID 140111019
7-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid
CID 140111098
3-[[5-(1-Benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-5-fluoro-4-hydroxybenzoic acid
CID 158011233
3-[[5-(1-Benzothiophen-2-yl)-4-fluoro-2-methoxyphenyl]methylsulfonyl]-4-hydroxybenzoic acid
CID 160873988
4-Methoxy-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167536476
3-[[2-(5-Cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
CID 167548509
3-[[2-(5-Fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
CID 167564950

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid?
The IUPAC name of 4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid (CID 91148335) is 4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid.
What is the SMILES notation for 4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid?
The canonical SMILES for 4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(Cc2ccsc2)c1Oc1ccccc1.
What is the InChIKey of 4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid?
The InChIKey is CAQUMHHMXVZSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S2/c19-26(22,23)16-10-14(18(20)21)9-13(8-12-6-7-25-11-12)17(16)24-15-4-2-1-3-5-15/h1-7,9-11H,8H2,(H,20,21)(H2,19,22,23).
What are the key properties of 4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid?
4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid has a molecular weight of 389.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-3-sulfamoyl-5-(thiophen-3-ylmethyl)benzoic acid is sourced from PubChem (CID 91148335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).