4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

C13H18Cl2FNO3S — CID 82944052

IUPAC4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C13H18Cl2FNO3S/c1-9(2)17(4-5-20-3)21(18,19)11-6-10(8-14)13(15)12(16)7-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKSUIKHPGLBPTFQ-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.26
Rot. Bonds7

About 4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 82944052) has the molecular formula C13H18Cl2FNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID82944052
Molecular FormulaC13H18Cl2FNO3S
Molecular Weight358.26 g/mol
Exact Mass357.04
IUPAC Name4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C13H18Cl2FNO3S/c1-9(2)17(4-5-20-3)21(18,19)11-6-10(8-14)13(15)12(16)7-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKSUIKHPGLBPTFQ-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-methoxyethyl)-N,2,5-trimethylbenzenesulfonamide
CID 23799088
4-[4-Chloro-3-(trifluoromethyl)benzenesulfonyl]morpholine
CID 697898
4-(4-Chloro-3-methyl-benzenesulfonyl)-morpholine
CID 686061
4-chloro-N-[(2S)-1-methoxypropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 7510324
4-chloro-N-[(2R)-1-methoxypropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 7510325
4-chloro-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 17455776
4-chloro-N-(2-hydroxyethyl)-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 43574682
4-chloro-N-(2-methoxyethyl)-N-pentan-3-yl-3-(trifluoromethyl)benzenesulfonamide
CID 52620595
4-chloro-N-ethyl-N-(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 60957802
4-chloro-N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 61426171
4-[5-Chloro-3-(chloromethyl)-2-fluorophenyl]sulfonylmorpholine
CID 65744427
3-(chloromethyl)-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 65753399

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (CID 82944052) is 4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is COCCN(C(C)C)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1.
What is the InChIKey of 4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KSUIKHPGLBPTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FNO3S/c1-9(2)17(4-5-20-3)21(18,19)11-6-10(8-14)13(15)12(16)7-11/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 358.26 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 82944052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).