3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide

C18H19Cl2FN2O3S2 — CID 86691002

IUPAC3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)CCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H19Cl2FN2O3S2/c1-3-23(2)18(24)8-9-27-16-6-4-13(20)11-15(16)22-28(25,26)17-7-5-12(19)10-14(17)21/h4-7,10-11,22H,3,8-9H2,1-2H3
InChIKeyUXGMPAFXWGJTMF-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.89
Rot. Bonds8

About 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide

3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide (PubChem CID 86691002) has the molecular formula C18H19Cl2FN2O3S2 and a molecular weight of 465.40 g/mol. Its IUPAC name is 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide
PubChem CID86691002
Molecular FormulaC18H19Cl2FN2O3S2
Molecular Weight465.40 g/mol
Exact Mass464.02
IUPAC Name3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)CCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H19Cl2FN2O3S2/c1-3-23(2)18(24)8-9-27-16-6-4-13(20)11-15(16)22-28(25,26)17-7-5-12(19)10-14(17)21/h4-7,10-11,22H,3,8-9H2,1-2H3
InChIKeyUXGMPAFXWGJTMF-UHFFFAOYSA-N
XLogP4.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 4780661
US9663460, Example 15
CID 57378423
US9663460, Example 17
CID 57378425
US9663460, Example 41
CID 57378761
US9663460, Example 42
CID 57378762
US9663460, Example 169
CID 67972115
US9663460, Example 40
CID 67972274
US9663460, Example 168
CID 67972409
3-[(4-chloro-2-{[(4-chloro-2-fluorophenyl)sulfonyl]amino}phenyl)thio]-N,N-dimethylpropanamide
CID 67972458
US9663460, Example 161
CID 67972755
3-(4-chlorophenyl)sulfanyl-N-[3-(diethylsulfamoyl)phenyl]propanamide
CID 15945409
US9663460, Example 92
CID 57377453

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide?
The IUPAC name of 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide (CID 86691002) is 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide?
The canonical SMILES for 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide is CCN(C)C(=O)CCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide?
The InChIKey is UXGMPAFXWGJTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN2O3S2/c1-3-23(2)18(24)8-9-27-16-6-4-13(20)11-15(16)22-28(25,26)17-7-5-12(19)10-14(17)21/h4-7,10-11,22H,3,8-9H2,1-2H3.
What are the key properties of 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide?
3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide has a molecular weight of 465.40 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 86691002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).