3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid

C12H13ClN4O4S — CID 100688428

IUPAC3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid
SMILESCc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)N[C@H](C)c1ncn[nH]1
InChIInChI=1S/C12H13ClN4O4S/c1-6-9(13)3-8(12(18)19)4-10(6)22(20,21)17-7(2)11-14-5-15-16-11/h3-5,7,17H,1-2H3,(H,18,19)(H,14,15,16)/t7-/m1/s1
InChIKeyFFXQPOLYCSFZAJ-SSDOTTSWSA-N
MW344.78 g/mol
LogP1.50
Rot. Bonds5

About 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid

3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid (PubChem CID 100688428) has the molecular formula C12H13ClN4O4S and a molecular weight of 344.78 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid
PubChem CID100688428
Molecular FormulaC12H13ClN4O4S
Molecular Weight344.78 g/mol
Exact Mass344.03
IUPAC Name3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid
SMILESCc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)N[C@H](C)c1ncn[nH]1
InChIInChI=1S/C12H13ClN4O4S/c1-6-9(13)3-8(12(18)19)4-10(6)22(20,21)17-7(2)11-14-5-15-16-11/h3-5,7,17H,1-2H3,(H,18,19)(H,14,15,16)/t7-/m1/s1
InChIKeyFFXQPOLYCSFZAJ-SSDOTTSWSA-N
XLogP1.50
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281112
5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 106281469
2-chloro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283886
5-amino-2-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281132
2,5-dimethyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]furan-3-carboxylic acid
CID 104655208
2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103270127
2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943221
2-amino-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281114
4-chloro-2-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943283
2-hydroxy-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281481
5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283754
ethyl 5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 103943302

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid (CID 100688428) is 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid is Cc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)N[C@H](C)c1ncn[nH]1.
What is the InChIKey of 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid?
The InChIKey is FFXQPOLYCSFZAJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClN4O4S/c1-6-9(13)3-8(12(18)19)4-10(6)22(20,21)17-7(2)11-14-5-15-16-11/h3-5,7,17H,1-2H3,(H,18,19)(H,14,15,16)/t7-/m1/s1.
What are the key properties of 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid?
3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid has a molecular weight of 344.78 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 100688428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).