2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride

C11H11Cl4NO4S — CID 102701105

IUPAC2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride
SMILESCOC(C)CNC(=O)c1c(Cl)c(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H11Cl4NO4S/c1-5(20-2)4-16-11(17)8-9(13)6(12)3-7(10(8)14)21(15,18)19/h3,5H,4H2,1-2H3,(H,16,17)
InChIKeyKNVIMDRJNZJAEU-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.34
Rot. Bonds5

About 2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride

2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 102701105) has the molecular formula C11H11Cl4NO4S and a molecular weight of 395.09 g/mol. Its IUPAC name is 2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride
PubChem CID102701105
Molecular FormulaC11H11Cl4NO4S
Molecular Weight395.09 g/mol
Exact Mass392.92
IUPAC Name2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride
SMILESCOC(C)CNC(=O)c1c(Cl)c(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H11Cl4NO4S/c1-5(20-2)4-16-11(17)8-9(13)6(12)3-7(10(8)14)21(15,18)19/h3,5H,4H2,1-2H3,(H,16,17)
InChIKeyKNVIMDRJNZJAEU-UHFFFAOYSA-N
XLogP3.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trichloro-3-(2-ethoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65370372
butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate
CID 65397701
2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 65372415
4-bromo-2-fluoro-5-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 102701096
4-(2-methoxypropylcarbamoyl)thiophene-2-sulfonyl chloride
CID 102701127
2-methoxy-5-[2-(2-methoxypropylamino)-2-oxoethyl]benzenesulfonyl chloride
CID 102701097
2,5-dichloro-N-(2-methoxypropyl)benzamide
CID 101005301
2,5-dichloro-3-(2,3-dimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 65396321
2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397171
2,4-dichloro-3-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65396023
2-chloro-N-[(2R)-2-methoxypropyl]-5-[[(2R)-3-methylbutan-2-yl]amino]benzamide
CID 99790077
2-bromo-4-chloro-N-(2-methoxypropyl)benzamide
CID 102737720

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride (CID 102701105) is 2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride is COC(C)CNC(=O)c1c(Cl)c(Cl)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is KNVIMDRJNZJAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl4NO4S/c1-5(20-2)4-16-11(17)8-9(13)6(12)3-7(10(8)14)21(15,18)19/h3,5H,4H2,1-2H3,(H,16,17).
What are the key properties of 2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride?
2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 395.09 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 102701105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).