2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid

C12H17ClN2O5S — CID 172788750

IUPAC2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid
SMILESCCCCOCNS(=O)(=O)c1cc(C(=O)O)c(N)cc1Cl
InChIInChI=1S/C12H17ClN2O5S/c1-2-3-4-20-7-15-21(18,19)11-5-8(12(16)17)10(14)6-9(11)13/h5-6,15H,2-4,7,14H2,1H3,(H,16,17)
InChIKeyPGOVENNOQXFUHR-UHFFFAOYSA-N
MW336.80 g/mol
LogP1.67
Rot. Bonds8

About 2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid

2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid (PubChem CID 172788750) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is 2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid
PubChem CID172788750
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Name2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid
SMILESCCCCOCNS(=O)(=O)c1cc(C(=O)O)c(N)cc1Cl
InChIInChI=1S/C12H17ClN2O5S/c1-2-3-4-20-7-15-21(18,19)11-5-8(12(16)17)10(14)6-9(11)13/h5-6,15H,2-4,7,14H2,1H3,(H,16,17)
InChIKeyPGOVENNOQXFUHR-UHFFFAOYSA-N
XLogP1.67
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
CID 43237922
2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235233
decyl 2,4-dichloro-5-(ethylsulfamoyl)benzoate
CID 59912480
4-amino-N-butyl-2,5-dichlorobenzenesulfonamide
CID 70634654
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
5-amino-2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide
CID 82949557
methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate
CID 154097615
2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
2,4-dichloro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 43081929
2,4-dichloro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65108091
2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
CID 115581011
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid?
The IUPAC name of 2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid (CID 172788750) is 2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid.
What is the SMILES notation for 2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid?
The canonical SMILES for 2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid is CCCCOCNS(=O)(=O)c1cc(C(=O)O)c(N)cc1Cl.
What is the InChIKey of 2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid?
The InChIKey is PGOVENNOQXFUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-2-3-4-20-7-15-21(18,19)11-5-8(12(16)17)10(14)6-9(11)13/h5-6,15H,2-4,7,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid?
2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid has a molecular weight of 336.80 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(butoxymethylsulfamoyl)-4-chlorobenzoic acid is sourced from PubChem (CID 172788750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).