5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide

C19H18F8N2O5S3 — CID 166770435

IUPAC5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
SMILESC=C(CCC(F)(F)F)NC(=O)c1cc(S(C)(=O)=O)ccc1NS(=O)(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C19H18F8N2O5S3/c1-12(9-10-19(20,21)22)28-18(30)16-11-14(35(2,31)32)5-8-17(16)29-36(33,34)13-3-6-15(7-4-13)37(23,24,25,26)27/h3-8,11,29H,1,9-10H2,2H3,(H,28,30)
InChIKeyZSGRXHIGNXODER-UHFFFAOYSA-N
MW602.55 g/mol
LogP6.13
Rot. Bonds9

About 5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide

5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide (PubChem CID 166770435) has the molecular formula C19H18F8N2O5S3 and a molecular weight of 602.55 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide.

Molecular Properties

Compound Name5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
PubChem CID166770435
Molecular FormulaC19H18F8N2O5S3
Molecular Weight602.55 g/mol
Exact Mass602.03
IUPAC Name5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
SMILESC=C(CCC(F)(F)F)NC(=O)c1cc(S(C)(=O)=O)ccc1NS(=O)(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C19H18F8N2O5S3/c1-12(9-10-19(20,21)22)28-18(30)16-11-14(35(2,31)32)5-8-17(16)29-36(33,34)13-3-6-15(7-4-13)37(23,24,25,26)27/h3-8,11,29H,1,9-10H2,2H3,(H,28,30)
InChIKeyZSGRXHIGNXODER-UHFFFAOYSA-N
XLogP6.13
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methanesulfonamido)-5-(trifluoromethyl)-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
CID 166770507
2-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethyl)-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
CID 166770495
4-bromo-2-(methanesulfonamido)-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
CID 166981835
2-(oxetan-3-ylsulfonylamino)-5-(trifluoromethyl)-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
CID 166981791
2-[[4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-(trifluoromethyl)-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
CID 166770395
4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide
CID 166770400
2-(benzenesulfonamido)-N-phenyl-5-(trifluoromethylsulfonyl)benzamide
CID 166636313
N-(2,4-dichlorophenyl)-4-methylsulfonylbenzenesulfonamide
CID 46534846
N-tert-butyl-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 102223921
4-methyl-N-[4-methylsulfanyl-2-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 168865490
2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid
CID 86786581
4-methyl-N-[4-propan-2-yl-2-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 171481855

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide?
The IUPAC name of 5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide (CID 166770435) is 5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide.
What is the SMILES notation for 5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide?
The canonical SMILES for 5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide is C=C(CCC(F)(F)F)NC(=O)c1cc(S(C)(=O)=O)ccc1NS(=O)(=O)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide?
The InChIKey is ZSGRXHIGNXODER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F8N2O5S3/c1-12(9-10-19(20,21)22)28-18(30)16-11-14(35(2,31)32)5-8-17(16)29-36(33,34)13-3-6-15(7-4-13)37(23,24,25,26)27/h3-8,11,29H,1,9-10H2,2H3,(H,28,30).
What are the key properties of 5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide?
5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide has a molecular weight of 602.55 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylamino]-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide is sourced from PubChem (CID 166770435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).