N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide

C18H15F5N2O5S2 — CID 88917990

IUPACN-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC2)cc1)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H15F5N2O5S2/c19-17(20,18(21,22)23)13-4-2-12(3-5-13)16(26)24-31(27,28)14-6-8-15(9-7-14)32(29,30)25-10-1-11-25/h2-9H,1,10-11H2,(H,24,26)
InChIKeyIKMILINJPQQSNB-UHFFFAOYSA-N
MW498.45 g/mol
LogP2.85
Rot. Bonds6

About N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide

N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide (PubChem CID 88917990) has the molecular formula C18H15F5N2O5S2 and a molecular weight of 498.45 g/mol. Its IUPAC name is N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide.

Molecular Properties

Compound NameN-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide
PubChem CID88917990
Molecular FormulaC18H15F5N2O5S2
Molecular Weight498.45 g/mol
Exact Mass498.03
IUPAC NameN-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC2)cc1)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H15F5N2O5S2/c19-17(20,18(21,22)23)13-4-2-12(3-5-13)16(26)24-31(27,28)14-6-8-15(9-7-14)32(29,30)25-10-1-11-25/h2-9H,1,10-11H2,(H,24,26)
InChIKeyIKMILINJPQQSNB-UHFFFAOYSA-N
XLogP2.85
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 88947150
CID 88947150
[4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate
CID 170128452
N'-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylsulfonylbenzohydrazide
CID 1140003
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
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CID 5167539
4-(azepan-1-ylsulfonyl)-N'-(benzenesulfonyl)benzohydrazide
CID 1428605
N-(3-ethylpent-1-yn-3-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 8839640
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
1,1,1-trifluoro-2-(4-piperidin-1-ylsulfonylphenyl)propan-2-ol
CID 11681587
3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 26969476
4-(azepan-1-ylsulfonyl)-N',N'-dimethylbenzohydrazide
CID 9163758

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide?
The IUPAC name of N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide (CID 88917990) is N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide.
What is the SMILES notation for N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide?
The canonical SMILES for N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide is O=C(NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC2)cc1)c1ccc(C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide?
The InChIKey is IKMILINJPQQSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N2O5S2/c19-17(20,18(21,22)23)13-4-2-12(3-5-13)16(26)24-31(27,28)14-6-8-15(9-7-14)32(29,30)25-10-1-11-25/h2-9H,1,10-11H2,(H,24,26).
What are the key properties of N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide?
N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide has a molecular weight of 498.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide is sourced from PubChem (CID 88917990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).