3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid

C18H15NO4S2 — CID 110631430

IUPAC3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCc2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C18H15NO4S2/c20-18(21)14-7-4-8-16(11-14)25(22,23)19-12-15-9-10-17(24-15)13-5-2-1-3-6-13/h1-11,19H,12H2,(H,20,21)
InChIKeyCTORFMDBAJSGNK-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.59
Rot. Bonds6

About 3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid

3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid (PubChem CID 110631430) has the molecular formula C18H15NO4S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid
PubChem CID110631430
Molecular FormulaC18H15NO4S2
Molecular Weight373.46 g/mol
Exact Mass373.04
IUPAC Name3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCc2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C18H15NO4S2/c20-18(21)14-7-4-8-16(11-14)25(22,23)19-12-15-9-10-17(24-15)13-5-2-1-3-6-13/h1-11,19H,12H2,(H,20,21)
InChIKeyCTORFMDBAJSGNK-UHFFFAOYSA-N
XLogP3.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072894
3-[5-(ethylaminomethyl)thiophen-2-yl]benzoic acid
CID 84756409
3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
3-acetyl-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 73167918
1-methyl-2-oxo-N-[(5-phenylthiophen-2-yl)methyl]-3H-indole-5-sulfonamide
CID 110292520
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
3-(propylsulfamoyl)benzoic acid
CID 2442822
N-(methylsulfamoyl)-1-(5-phenylthiophen-2-yl)methanamine
CID 110631418
CID 87378552
CID 87378552
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]benzoic acid
CID 110610672

Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid (CID 110631430) is 3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCc2ccc(-c3ccccc3)s2)c1.
What is the InChIKey of 3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid?
The InChIKey is CTORFMDBAJSGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S2/c20-18(21)14-7-4-8-16(11-14)25(22,23)19-12-15-9-10-17(24-15)13-5-2-1-3-6-13/h1-11,19H,12H2,(H,20,21).
What are the key properties of 3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid?
3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenylthiophen-2-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 110631430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).