4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine

C25H22F3N3O6S — CID 70085200

IUPAC4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)O)cnc3ccc(C(F)(F)F)cc23)cc1.NO
InChIInChI=1S/C25H19F3N2O5S.H3NO/c1-35-18-8-10-19(11-9-18)36(33,34)30(15-16-5-3-2-4-6-16)23-20-13-17(25(26,27)28)7-12-22(20)29-14-21(23)24(31)32;1-2/h2-14H,15H2,1H3,(H,31,32);2H,1H2
InChIKeyGMZGEZCQSVAQQO-UHFFFAOYSA-N
MW549.53 g/mol
LogP4.69
Rot. Bonds7

About 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine

4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine (PubChem CID 70085200) has the molecular formula C25H22F3N3O6S and a molecular weight of 549.53 g/mol. Its IUPAC name is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine.

Molecular Properties

Compound Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine
PubChem CID70085200
Molecular FormulaC25H22F3N3O6S
Molecular Weight549.53 g/mol
Exact Mass549.12
IUPAC Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)O)cnc3ccc(C(F)(F)F)cc23)cc1.NO
InChIInChI=1S/C25H19F3N2O5S.H3NO/c1-35-18-8-10-19(11-9-18)36(33,34)30(15-16-5-3-2-4-6-16)23-20-13-17(25(26,27)28)7-12-22(20)29-14-21(23)24(31)32;1-2/h2-14H,15H2,1H3,(H,31,32);2H,1H2
InChIKeyGMZGEZCQSVAQQO-UHFFFAOYSA-N
XLogP4.69
TPSA143.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine?
The IUPAC name of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine (CID 70085200) is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine.
What is the SMILES notation for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine?
The canonical SMILES for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)O)cnc3ccc(C(F)(F)F)cc23)cc1.NO.
What is the InChIKey of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine?
The InChIKey is GMZGEZCQSVAQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O5S.H3NO/c1-35-18-8-10-19(11-9-18)36(33,34)30(15-16-5-3-2-4-6-16)23-20-13-17(25(26,27)28)7-12-22(20)29-14-21(23)24(31)32;1-2/h2-14H,15H2,1H3,(H,31,32);2H,1H2.
What are the key properties of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine?
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine has a molecular weight of 549.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(trifluoromethyl)quinoline-3-carboxylic acid;hydroxylamine is sourced from PubChem (CID 70085200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).