N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide

C18H9ClF10N2O7S3 — CID 21209936

IUPACN-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide
SMILESO=C(CS(=O)c1ccc(S(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H9ClF10N2O7S3/c19-10-3-2-9(41(37,38)18(27,28)29)6-11(10)30-14(32)7-39(35)13-4-1-8(5-12(13)31(33)34)40(36)17(25,26)15(20,21)16(22,23)24/h1-6H,7H2,(H,30,32)
InChIKeyIUNBXYZMVYEWGD-UHFFFAOYSA-N
MW686.91 g/mol
LogP5.19
Rot. Bonds9

About N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide

N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide (PubChem CID 21209936) has the molecular formula C18H9ClF10N2O7S3 and a molecular weight of 686.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide
PubChem CID21209936
Molecular FormulaC18H9ClF10N2O7S3
Molecular Weight686.91 g/mol
Exact Mass685.91
IUPAC NameN-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide
SMILESO=C(CS(=O)c1ccc(S(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H9ClF10N2O7S3/c19-10-3-2-9(41(37,38)18(27,28)29)6-11(10)30-14(32)7-39(35)13-4-1-8(5-12(13)31(33)34)40(36)17(25,26)15(20,21)16(22,23)24/h1-6H,7H2,(H,30,32)
InChIKeyIUNBXYZMVYEWGD-UHFFFAOYSA-N
XLogP5.19
TPSA140.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.91
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide
CID 21209944
N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
CID 21206347
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(S)-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinyl]acetamide
CID 40807329
N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
CID 21209883
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21209912
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
CID 21209834
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate
CID 21209772
2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 11918436
2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
CID 11915942

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide (CID 21209936) is N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide is O=C(CS(=O)c1ccc(S(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide?
The InChIKey is IUNBXYZMVYEWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF10N2O7S3/c19-10-3-2-9(41(37,38)18(27,28)29)6-11(10)30-14(32)7-39(35)13-4-1-8(5-12(13)31(33)34)40(36)17(25,26)15(20,21)16(22,23)24/h1-6H,7H2,(H,30,32).
What are the key properties of N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide?
N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide has a molecular weight of 686.91 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide is sourced from PubChem (CID 21209936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).