3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide

C17H17Cl2FN2O3S2 — CID 67972458

IUPAC3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C17H17Cl2FN2O3S2/c1-22(2)17(23)7-8-26-15-5-3-12(19)10-14(15)21-27(24,25)16-6-4-11(18)9-13(16)20/h3-6,9-10,21H,7-8H2,1-2H3
InChIKeyQZWXQIHPXSPMMA-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.50
Rot. Bonds7

About 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide

3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide (PubChem CID 67972458) has the molecular formula C17H17Cl2FN2O3S2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide
PubChem CID67972458
Molecular FormulaC17H17Cl2FN2O3S2
Molecular Weight451.37 g/mol
Exact Mass450.00
IUPAC Name3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C17H17Cl2FN2O3S2/c1-22(2)17(23)7-8-26-15-5-3-12(19)10-14(15)21-27(24,25)16-6-4-11(18)9-13(16)20/h3-6,9-10,21H,7-8H2,1-2H3
InChIKeyQZWXQIHPXSPMMA-UHFFFAOYSA-N
XLogP4.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.50
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 62
CID 57377341
US9663460, Example 63
CID 57377342
US9663460, Example 15
CID 57378423
US9663460, Example 17
CID 57378425
US9663460, Example 41
CID 57378761
US9663460, Example 42
CID 57378762
US9663460, Example 43
CID 57378763
US9663460, Example 44
CID 57378764
4-chloro-N-[5-chloro-2-(methylthio)phenyl]-2-fluorobenzenesulfonamide
CID 57378996
US9663460, Example 169
CID 67972115
US9663460, Example 40
CID 67972274

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide?
The IUPAC name of 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide (CID 67972458) is 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide is CN(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,N-dimethylpropanamide?
The InChIKey is QZWXQIHPXSPMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O3S2/c1-22(2)17(23)7-8-26-15-5-3-12(19)10-14(15)21-27(24,25)16-6-4-11(18)9-13(16)20/h3-6,9-10,21H,7-8H2,1-2H3.
What are the key properties of 3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide?
3-[4-chloro-2-[(4-chloro-2-fluorophenyl)sulfonylamino]phenyl]sulfanyl-N,N-dimethylpropanamide has a molecular weight of 451.37 g/mol, XLogP of 4.50, 7 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,N-dimethylpropanamide is sourced from PubChem (CID 67972458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).