2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride

C9H7Cl2F2NO3S — CID 65367815

IUPAC2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride
SMILESCCNC(=O)c1cc(F)c(F)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C9H7Cl2F2NO3S/c1-2-14-9(15)4-3-5(12)7(13)8(6(4)10)18(11,16)17/h3H,2H2,1H3,(H,14,15)
InChIKeyFTZCTTCBNVNOCS-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.30
Rot. Bonds3

About 2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride

2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride (PubChem CID 65367815) has the molecular formula C9H7Cl2F2NO3S and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride
PubChem CID65367815
Molecular FormulaC9H7Cl2F2NO3S
Molecular Weight318.13 g/mol
Exact Mass316.95
IUPAC Name2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride
SMILESCCNC(=O)c1cc(F)c(F)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C9H7Cl2F2NO3S/c1-2-14-9(15)4-3-5(12)7(13)8(6(4)10)18(11,16)17/h3H,2H2,1H3,(H,14,15)
InChIKeyFTZCTTCBNVNOCS-UHFFFAOYSA-N
XLogP2.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367799
2-chloro-5,6-difluoro-3-[(2-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 65397980
2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride
CID 65370781
3-(ethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367572
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65396721
4-chloro-N-ethyl-2-fluoro-5-(methanesulfonamido)benzamide
CID 70968696
3-carbamoyl-2,6-dichloro-5-fluorobenzenesulfonyl chloride
CID 65367638
3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
CID 103465632
4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208
3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65373326
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride?
The IUPAC name of 2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride (CID 65367815) is 2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride?
The canonical SMILES for 2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride is CCNC(=O)c1cc(F)c(F)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride?
The InChIKey is FTZCTTCBNVNOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F2NO3S/c1-2-14-9(15)4-3-5(12)7(13)8(6(4)10)18(11,16)17/h3H,2H2,1H3,(H,14,15).
What are the key properties of 2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride?
2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride has a molecular weight of 318.13 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 65367815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).