3-(butylsulfamoyl)-4-chlorobenzoyl chloride

C11H13Cl2NO3S — CID 21316600

IUPAC3-(butylsulfamoyl)-4-chlorobenzoyl chloride
SMILESCCCCNS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl
InChIInChI=1S/C11H13Cl2NO3S/c1-2-3-6-14-18(16,17)10-7-8(11(13)15)4-5-9(10)12/h4-5,7,14H,2-3,6H2,1H3
InChIKeyARRLTLMYEUXDBW-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.80
Rot. Bonds6

About 3-(butylsulfamoyl)-4-chlorobenzoyl chloride

3-(butylsulfamoyl)-4-chlorobenzoyl chloride (PubChem CID 21316600) has the molecular formula C11H13Cl2NO3S and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-(butylsulfamoyl)-4-chlorobenzoyl chloride.

Molecular Properties

Compound Name3-(butylsulfamoyl)-4-chlorobenzoyl chloride
PubChem CID21316600
Molecular FormulaC11H13Cl2NO3S
Molecular Weight310.20 g/mol
Exact Mass309.00
IUPAC Name3-(butylsulfamoyl)-4-chlorobenzoyl chloride
SMILESCCCCNS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl
InChIInChI=1S/C11H13Cl2NO3S/c1-2-3-6-14-18(16,17)10-7-8(11(13)15)4-5-9(10)12/h4-5,7,14H,2-3,6H2,1H3
InChIKeyARRLTLMYEUXDBW-UHFFFAOYSA-N
XLogP2.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-chloro-5-propanoylbenzenesulfonamide
CID 39431604
4-(butylsulfamoyl)benzoyl chloride
CID 91736822
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
CID 114159893
4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
CID 62665661
3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate
CID 2133289
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
CID 106208979
4-amino-N-butyl-2,5-dichlorobenzenesulfonamide
CID 70634654
3-(tert-butylsulfamoyl)-4-chloro-N-propylbenzamide
CID 34827308
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
CID 80704800

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfamoyl)-4-chlorobenzoyl chloride?
The IUPAC name of 3-(butylsulfamoyl)-4-chlorobenzoyl chloride (CID 21316600) is 3-(butylsulfamoyl)-4-chlorobenzoyl chloride.
What is the SMILES notation for 3-(butylsulfamoyl)-4-chlorobenzoyl chloride?
The canonical SMILES for 3-(butylsulfamoyl)-4-chlorobenzoyl chloride is CCCCNS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl.
What is the InChIKey of 3-(butylsulfamoyl)-4-chlorobenzoyl chloride?
The InChIKey is ARRLTLMYEUXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3S/c1-2-3-6-14-18(16,17)10-7-8(11(13)15)4-5-9(10)12/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of 3-(butylsulfamoyl)-4-chlorobenzoyl chloride?
3-(butylsulfamoyl)-4-chlorobenzoyl chloride has a molecular weight of 310.20 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfamoyl)-4-chlorobenzoyl chloride is sourced from PubChem (CID 21316600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).