2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride

C11H11Cl2F2NO3S — CID 65367799

IUPAC2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CNC(=O)c1cc(F)c(F)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H11Cl2F2NO3S/c1-5(2)4-16-11(17)6-3-7(14)9(15)10(8(6)12)20(13,18)19/h3,5H,4H2,1-2H3,(H,16,17)
InChIKeyZEDAEZXKCHVTPW-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.93
Rot. Bonds4

About 2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride

2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65367799) has the molecular formula C11H11Cl2F2NO3S and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65367799
Molecular FormulaC11H11Cl2F2NO3S
Molecular Weight346.18 g/mol
Exact Mass344.98
IUPAC Name2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CNC(=O)c1cc(F)c(F)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H11Cl2F2NO3S/c1-5(2)4-16-11(17)6-3-7(14)9(15)10(8(6)12)20(13,18)19/h3,5H,4H2,1-2H3,(H,16,17)
InChIKeyZEDAEZXKCHVTPW-UHFFFAOYSA-N
XLogP2.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.93
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-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride
CID 65367815
4-chloro-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 82772630
2-chloro-5,6-difluoro-3-[(2-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 65397980
4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208
2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride
CID 65370781
4,5-dichloro-1-N,2-N-bis(2-methylpropyl)benzene-1,2-dicarboxamide
CID 23967386
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65373326
4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81453450
3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
2,3,4,5-tetrafluoro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83058281
2,5-dichloro-3-(2,3-dimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 65396321

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride (CID 65367799) is 2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride is CC(C)CNC(=O)c1cc(F)c(F)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is ZEDAEZXKCHVTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2F2NO3S/c1-5(2)4-16-11(17)6-3-7(14)9(15)10(8(6)12)20(13,18)19/h3,5H,4H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 346.18 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65367799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).