2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid

C11H13ClN2O6S — CID 114462676

IUPAC2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid
SMILESCC(C)OC(=O)NS(=O)(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C11H13ClN2O6S/c1-6(2)20-11(17)14-21(18,19)13-8-5-3-4-7(12)9(8)10(15)16/h3-6,13H,1-2H3,(H,14,17)(H,15,16)
InChIKeyAFROUQKEUWOTAY-UHFFFAOYSA-N
MW336.75 g/mol
LogP1.83
Rot. Bonds5

About 2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid

2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid (PubChem CID 114462676) has the molecular formula C11H13ClN2O6S and a molecular weight of 336.75 g/mol. Its IUPAC name is 2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid
PubChem CID114462676
Molecular FormulaC11H13ClN2O6S
Molecular Weight336.75 g/mol
Exact Mass336.02
IUPAC Name2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid
SMILESCC(C)OC(=O)NS(=O)(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C11H13ClN2O6S/c1-6(2)20-11(17)14-21(18,19)13-8-5-3-4-7(12)9(8)10(15)16/h3-6,13H,1-2H3,(H,14,17)(H,15,16)
InChIKeyAFROUQKEUWOTAY-UHFFFAOYSA-N
XLogP1.83
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl N-[(2-aminophenyl)sulfamoyl]carbamate
CID 114461496
propan-2-yl N-[[2-(aminomethyl)-3-fluorophenyl]sulfamoyl]carbamate
CID 114461222
propan-2-yl N-[[2-(bromomethyl)phenyl]sulfamoyl]carbamate
CID 114466730
propan-2-yl N-[(2-chloro-5-cyanophenyl)sulfamoyl]carbamate
CID 114463481
4-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid
CID 114461975
2-chloro-6-(cyclohexylsulfonylamino)benzoic acid
CID 63724305
methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate
CID 114465381
propan-2-yl N-[(2-chloro-5-methyl-3-pyridinyl)sulfamoyl]carbamate
CID 114050687
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
propan-2-yl N-[(2-hydroxy-5-methoxyphenyl)sulfamoyl]carbamate
CID 102696028
propan-2-yl N-(benzylsulfamoyl)carbamate
CID 117060358
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid?
The IUPAC name of 2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid (CID 114462676) is 2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid is CC(C)OC(=O)NS(=O)(=O)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid?
The InChIKey is AFROUQKEUWOTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O6S/c1-6(2)20-11(17)14-21(18,19)13-8-5-3-4-7(12)9(8)10(15)16/h3-6,13H,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid?
2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid has a molecular weight of 336.75 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid is sourced from PubChem (CID 114462676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).