4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride

C12H14Cl2FNO4S — CID 81453450

IUPAC4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
SMILESCOCC(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C12H14Cl2FNO4S/c1-7(6-20-2)5-16-12(17)9-3-8(21(14,18)19)4-10(15)11(9)13/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyDVIFIVVIOCYJKC-UHFFFAOYSA-N
MW358.22 g/mol
LogP2.42
Rot. Bonds6

About 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride

4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 81453450) has the molecular formula C12H14Cl2FNO4S and a molecular weight of 358.22 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
PubChem CID81453450
Molecular FormulaC12H14Cl2FNO4S
Molecular Weight358.22 g/mol
Exact Mass357.00
IUPAC Name4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
SMILESCOCC(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C12H14Cl2FNO4S/c1-7(6-20-2)5-16-12(17)9-3-8(21(14,18)19)4-10(15)11(9)13/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyDVIFIVVIOCYJKC-UHFFFAOYSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
4-chloro-3-(cyclopropylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81453179
propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454558
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 65374883
4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81454555
2-chloro-3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
2-chloro-3-fluoro-N-(1-methoxybutan-2-yl)-5-sulfamoylbenzamide
CID 81454215
3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367799

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride (CID 81453450) is 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride is COCC(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is DVIFIVVIOCYJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO4S/c1-7(6-20-2)5-16-12(17)9-3-8(21(14,18)19)4-10(15)11(9)13/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 358.22 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 81453450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).