4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid

C13H15N3O4S2 — CID 110719686

IUPAC4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid
SMILESCNc1nc(CCNS(=O)(=O)c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C13H15N3O4S2/c1-14-13-16-10(8-21-13)6-7-15-22(19,20)11-4-2-9(3-5-11)12(17)18/h2-5,8,15H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyVBBWJDGYWQOMIG-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.40
Rot. Bonds7

About 4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid

4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid (PubChem CID 110719686) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid
PubChem CID110719686
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC Name4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid
SMILESCNc1nc(CCNS(=O)(=O)c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C13H15N3O4S2/c1-14-13-16-10(8-21-13)6-7-15-22(19,20)11-4-2-9(3-5-11)12(17)18/h2-5,8,15H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyVBBWJDGYWQOMIG-UHFFFAOYSA-N
XLogP1.40
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]benzenesulfonamide
CID 110397943
N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]-4-propan-2-yloxybenzenesulfonamide
CID 110398001
4-fluoro-3-methyl-N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]benzenesulfonamide
CID 110397955
4-cyclopentyloxy-N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]benzenesulfonamide
CID 110397987
N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]-1-phenylmethanesulfonamide
CID 110397975
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid
CID 166178742
5-ethyl-N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]thiophene-2-sulfonamide
CID 110397970
N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoyl]phenyl]acetamide
CID 3243012
4-(2-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 60915127
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
3,4-dimethyl-N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]benzamide
CID 110397866
3-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethylsulfamoyl]benzoic acid
CID 110625038

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid (CID 110719686) is 4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid is CNc1nc(CCNS(=O)(=O)c2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid?
The InChIKey is VBBWJDGYWQOMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-14-13-16-10(8-21-13)6-7-15-22(19,20)11-4-2-9(3-5-11)12(17)18/h2-5,8,15H,6-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid?
4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 110719686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).