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

C12H14Cl3NO4S — CID 65396023

IUPAC2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCCNC(=O)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H14Cl3NO4S/c1-20-7-3-2-6-16-12(17)10-8(13)4-5-9(11(10)14)21(15,18)19/h4-5H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyWYMYVCNUKHFGCE-UHFFFAOYSA-N
MW374.67 g/mol
LogP3.08
Rot. Bonds7

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

2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65396023) has the molecular formula C12H14Cl3NO4S and a molecular weight of 374.67 g/mol. Its IUPAC name is 2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
PubChem CID65396023
Molecular FormulaC12H14Cl3NO4S
Molecular Weight374.67 g/mol
Exact Mass372.97
IUPAC Name2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCCNC(=O)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H14Cl3NO4S/c1-20-7-3-2-6-16-12(17)10-8(13)4-5-9(11(10)14)21(15,18)19/h4-5H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyWYMYVCNUKHFGCE-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

2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397171
2,4-dichloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370091
2-ethyl-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397363
3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
2,4-dichloro-3-(cyclohexylcarbamoyl)benzenesulfonyl chloride
CID 65366806
2-chloro-5-(diethylsulfamoyl)-N-(4-methoxybutyl)benzamide
CID 55716614
2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368304
2,4,5-trichloro-3-(2-ethoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65370372
2,4-dichloro-3-[(3-methylcyclopentyl)carbamoyl]benzenesulfonyl chloride
CID 114551487
2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367566
5-chloro-2-methoxy-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367857
3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride
CID 65368259

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride (CID 65396023) is 2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride is COCCCCNC(=O)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is WYMYVCNUKHFGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO4S/c1-20-7-3-2-6-16-12(17)10-8(13)4-5-9(11(10)14)21(15,18)19/h4-5H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride?
2,4-dichloro-3-(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 2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65396023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).