3-(butylsulfamoyl)-2,5-dichlorobenzoic acid

C11H13Cl2NO4S — CID 43514496

IUPAC3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
SMILESCCCCNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-2-3-4-14-19(17,18)9-6-7(12)5-8(10(9)13)11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyNPYYOGOKWCIAPX-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.77
Rot. Bonds6

About 3-(butylsulfamoyl)-2,5-dichlorobenzoic acid

3-(butylsulfamoyl)-2,5-dichlorobenzoic acid (PubChem CID 43514496) has the molecular formula C11H13Cl2NO4S and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-(butylsulfamoyl)-2,5-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
PubChem CID43514496
Molecular FormulaC11H13Cl2NO4S
Molecular Weight326.20 g/mol
Exact Mass324.99
IUPAC Name3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
SMILESCCCCNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-2-3-4-14-19(17,18)9-6-7(12)5-8(10(9)13)11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyNPYYOGOKWCIAPX-UHFFFAOYSA-N
XLogP2.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120585
2,5-dichloro-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225908
2,5-dichloro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid
CID 113223258
2,5-dichloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43514531
2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
CID 64973993
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
CID 62117802
2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
CID 43237922
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021
N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891312
5-chloro-2-fluoro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120582
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfamoyl)-2,5-dichlorobenzoic acid?
The IUPAC name of 3-(butylsulfamoyl)-2,5-dichlorobenzoic acid (CID 43514496) is 3-(butylsulfamoyl)-2,5-dichlorobenzoic acid.
What is the SMILES notation for 3-(butylsulfamoyl)-2,5-dichlorobenzoic acid?
The canonical SMILES for 3-(butylsulfamoyl)-2,5-dichlorobenzoic acid is CCCCNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 3-(butylsulfamoyl)-2,5-dichlorobenzoic acid?
The InChIKey is NPYYOGOKWCIAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S/c1-2-3-4-14-19(17,18)9-6-7(12)5-8(10(9)13)11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-(butylsulfamoyl)-2,5-dichlorobenzoic acid?
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid has a molecular weight of 326.20 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfamoyl)-2,5-dichlorobenzoic acid is sourced from PubChem (CID 43514496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).