N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline

C17H12F6N2O4S — CID 3788859

IUPACN-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
SMILESCc1ccc(S(=O)(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[N+](=O)[O-])cc1
InChIInChI=1S/C17H12F6N2O4S/c1-10-2-4-14(5-3-10)30(28,29)15(25(26)27)9-24-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-9,24H,1H3
InChIKeyGGQKFVFQAIGCJK-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.99
Rot. Bonds5

About N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline

N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline (PubChem CID 3788859) has the molecular formula C17H12F6N2O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
PubChem CID3788859
Molecular FormulaC17H12F6N2O4S
Molecular Weight454.35 g/mol
Exact Mass454.04
IUPAC NameN-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
SMILESCc1ccc(S(=O)(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[N+](=O)[O-])cc1
InChIInChI=1S/C17H12F6N2O4S/c1-10-2-4-14(5-3-10)30(28,29)15(25(26)27)9-24-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-9,24H,1H3
InChIKeyGGQKFVFQAIGCJK-UHFFFAOYSA-N
XLogP4.99
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.99
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 N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline (CID 3788859) is N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline is Cc1ccc(S(=O)(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is GGQKFVFQAIGCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O4S/c1-10-2-4-14(5-3-10)30(28,29)15(25(26)27)9-24-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-9,24H,1H3.
What are the key properties of N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline?
N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 454.35 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 3788859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).