4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline

C18H17F3N2O4S — CID 133286596

IUPAC4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline
SMILESCS(=O)(=O)c1ccc(NCC2(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N2O4S/c1-28(26,27)14-5-6-15(16(10-14)23(24)25)22-11-17(7-8-17)12-3-2-4-13(9-12)18(19,20)21/h2-6,9-10,22H,7-8,11H2,1H3
InChIKeyKITQFIWZXVXVKX-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.16
Rot. Bonds6

About 4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline

4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline (PubChem CID 133286596) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline
PubChem CID133286596
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Name4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline
SMILESCS(=O)(=O)c1ccc(NCC2(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N2O4S/c1-28(26,27)14-5-6-15(16(10-14)23(24)25)22-11-17(7-8-17)12-3-2-4-13(9-12)18(19,20)21/h2-6,9-10,22H,7-8,11H2,1H3
InChIKeyKITQFIWZXVXVKX-UHFFFAOYSA-N
XLogP4.16
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline?
The IUPAC name of 4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline (CID 133286596) is 4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline?
The canonical SMILES for 4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline is CS(=O)(=O)c1ccc(NCC2(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline?
The InChIKey is KITQFIWZXVXVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-28(26,27)14-5-6-15(16(10-14)23(24)25)22-11-17(7-8-17)12-3-2-4-13(9-12)18(19,20)21/h2-6,9-10,22H,7-8,11H2,1H3.
What are the key properties of 4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline?
4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline has a molecular weight of 414.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline is sourced from PubChem (CID 133286596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).