2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride

C12H14Cl3NO4S — CID 65397171

IUPAC2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCCNC(=O)c1cc(Cl)c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14Cl3NO4S/c1-20-5-3-2-4-16-12(17)8-6-9(13)11(14)10(7-8)21(15,18)19/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyWSNBDYQTGUINAH-UHFFFAOYSA-N
MW374.67 g/mol
LogP3.08
Rot. Bonds7

About 2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride

2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65397171) has the molecular formula C12H14Cl3NO4S and a molecular weight of 374.67 g/mol. Its IUPAC name is 2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
PubChem CID65397171
Molecular FormulaC12H14Cl3NO4S
Molecular Weight374.67 g/mol
Exact Mass372.97
IUPAC Name2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCCNC(=O)c1cc(Cl)c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14Cl3NO4S/c1-20-5-3-2-4-16-12(17)8-6-9(13)11(14)10(7-8)21(15,18)19/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyWSNBDYQTGUINAH-UHFFFAOYSA-N
XLogP3.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397363
4-amino-3,5-dichloro-N-(5-methoxypentyl)benzamide
CID 103872832
2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65396023
2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368304
2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367566
3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396843
2,3-dichloro-5-(cyclopropylcarbamoyl)benzenesulfonyl chloride
CID 65368290
3,5-dibromo-N-(4-methoxybutyl)benzamide
CID 103907947
3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
3-amino-5-chloro-N-(5-methoxypentyl)benzamide
CID 114129389
2,3-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372770
2-ethyl-5-(2-methoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65368607

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride (CID 65397171) is 2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride is COCCCCNC(=O)c1cc(Cl)c(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is WSNBDYQTGUINAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO4S/c1-20-5-3-2-4-16-12(17)8-6-9(13)11(14)10(7-8)21(15,18)19/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride?
2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 374.67 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65397171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).