5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline

C17H12F3N3O4S — CID 67200349

IUPAC5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1N(c1cccc2nccnc12)S(=O)O
InChIInChI=1S/C17H12F3N3O4S/c1-27-16(24)11-6-5-10(17(18,19)20)9-14(11)23(28(25)26)13-4-2-3-12-15(13)22-8-7-21-12/h2-9H,1H3,(H,25,26)
InChIKeyOXXIXKPHOPJYQV-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.71
Rot. Bonds4

About 5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline

5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline (PubChem CID 67200349) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline.

Molecular Properties

Compound Name5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline
PubChem CID67200349
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1N(c1cccc2nccnc12)S(=O)O
InChIInChI=1S/C17H12F3N3O4S/c1-27-16(24)11-6-5-10(17(18,19)20)9-14(11)23(28(25)26)13-4-2-3-12-15(13)22-8-7-21-12/h2-9H,1H3,(H,25,26)
InChIKeyOXXIXKPHOPJYQV-UHFFFAOYSA-N
XLogP3.71
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate
CID 67200346
5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline
CID 91242736
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
5-[[(4-bromobenzoyl)amino]-sulfinoamino]quinoxaline
CID 91533749
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline
CID 91552019
methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate
CID 10525434
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
CID 125494080
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline?
The IUPAC name of 5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline (CID 67200349) is 5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline.
What is the SMILES notation for 5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline?
The canonical SMILES for 5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline is COC(=O)c1ccc(C(F)(F)F)cc1N(c1cccc2nccnc12)S(=O)O.
What is the InChIKey of 5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline?
The InChIKey is OXXIXKPHOPJYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c1-27-16(24)11-6-5-10(17(18,19)20)9-14(11)23(28(25)26)13-4-2-3-12-15(13)22-8-7-21-12/h2-9H,1H3,(H,25,26).
What are the key properties of 5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline?
5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline has a molecular weight of 411.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline is sourced from PubChem (CID 67200349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).