4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride

C12H15Cl2NO3S — CID 65368010

IUPAC4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCNC(=O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2NO3S/c1-8(2)5-6-15-12(16)10-7-9(19(14,17)18)3-4-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyYDEQXAIDBZCLGX-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.04
Rot. Bonds5

About 4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride

4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368010) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is 4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368010
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC Name4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCNC(=O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2NO3S/c1-8(2)5-6-15-12(16)10-7-9(19(14,17)18)3-4-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyYDEQXAIDBZCLGX-UHFFFAOYSA-N
XLogP3.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
4-chloro-3-(2-ethoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65371525
2-chloro-5-(dimethylsulfamoyl)-N-(4-methylpentyl)benzamide
CID 32612809
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
5-(benzenesulfonamido)-2-chloro-N-(3-methylbutyl)benzamide
CID 92673529
3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 115325505
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
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2-chloro-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 47101886

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride (CID 65368010) is 4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride is CC(C)CCNC(=O)c1cc(S(=O)(=O)Cl)ccc1Cl.
What is the InChIKey of 4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is YDEQXAIDBZCLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c1-8(2)5-6-15-12(16)10-7-9(19(14,17)18)3-4-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 324.23 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).