2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid

C12H13N3O4S — CID 43698229

IUPAC2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C12H13N3O4S/c16-12(17)8-20(18,19)14-11-3-1-2-10(6-11)7-15-5-4-13-9-15/h1-6,9,14H,7-8H2,(H,16,17)
InChIKeyFWZJSPFMBUIZBG-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.76
Rot. Bonds6

About 2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid

2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid (PubChem CID 43698229) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
PubChem CID43698229
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C12H13N3O4S/c16-12(17)8-20(18,19)14-11-3-1-2-10(6-11)7-15-5-4-13-9-15/h1-6,9,14H,7-8H2,(H,16,17)
InChIKeyFWZJSPFMBUIZBG-UHFFFAOYSA-N
XLogP0.76
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(imidazol-1-ylmethyl)phenyl]-2-phenylethenesulfonamide
CID 71835292
2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 63679875
2-[[3-(hydroxymethyl)phenyl]sulfamoyl]acetic acid
CID 43712124
2-[(3-ethylphenyl)sulfamoyl]acetic acid
CID 28773818
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea
CID 86871548
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]propanamide
CID 43696854
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]butanediamide
CID 60846611
N-[3-(imidazol-1-ylmethyl)phenyl]-2-phenylmethoxypropanamide
CID 47028953
N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287273
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]-2-methylbutanamide
CID 79797789
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
(1R)-2,2-dichloro-N-[3-(imidazol-1-ylmethyl)phenyl]-1-methylcyclopropane-1-carboxamide
CID 32557435

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid (CID 43698229) is 2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid is O=C(O)CS(=O)(=O)Nc1cccc(Cn2ccnc2)c1.
What is the InChIKey of 2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid?
The InChIKey is FWZJSPFMBUIZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-12(17)8-20(18,19)14-11-3-1-2-10(6-11)7-15-5-4-13-9-15/h1-6,9,14H,7-8H2,(H,16,17).
What are the key properties of 2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid?
2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid has a molecular weight of 295.32 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 43698229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).