N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide

C20H23F3N2O5S2 — CID 4841846

IUPACN-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23F3N2O5S2/c21-20(22,23)32(29,30)15-1-2-17(16(6-15)25(27)28)31-10-18(26)24-11-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14H,3-5,7-11H2,(H,24,26)
InChIKeyCECQRFGVZPVJMH-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.31
Rot. Bonds7

About N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide

N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide (PubChem CID 4841846) has the molecular formula C20H23F3N2O5S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide
PubChem CID4841846
Molecular FormulaC20H23F3N2O5S2
Molecular Weight492.54 g/mol
Exact Mass492.10
IUPAC NameN-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23F3N2O5S2/c21-20(22,23)32(29,30)15-1-2-17(16(6-15)25(27)28)31-10-18(26)24-11-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14H,3-5,7-11H2,(H,24,26)
InChIKeyCECQRFGVZPVJMH-UHFFFAOYSA-N
XLogP4.31
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26909849
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide
CID 5092729
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24644984
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 30474620
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516008
N-(1-adamantylmethyl)-2-(4-nitrophenoxy)acetamide
CID 7502123
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 611990

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide (CID 4841846) is N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide is O=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide?
The InChIKey is CECQRFGVZPVJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O5S2/c21-20(22,23)32(29,30)15-1-2-17(16(6-15)25(27)28)31-10-18(26)24-11-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14H,3-5,7-11H2,(H,24,26).
What are the key properties of N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide?
N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide has a molecular weight of 492.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 4841846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).