hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride

C28H27ClF3N3O6S — CID 70127725

About hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride

hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride (PubChem CID 70127725) has the molecular formula C28H27ClF3N3O6S and a molecular weight of 626.05 g/mol. Its IUPAC name is hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
• PubChem CID: 70127725
• Molecular Formula: C28H27ClF3N3O6S
• Molecular Weight: 626.05 g/mol
• Exact Mass: 625.13
• IUPAC Name: hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
• SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)O)cc1.Cl.NO
• InChI: InChI=1S/C28H23F3N2O5S.ClH.H3NO/c1-18-13-21(20-6-3-7-22(14-20)28(29,30)31)15-25(27(34)35)26(18)33(17-19-5-4-12-32-16-19)39(36,37)24-10-8-23(38-2)9-11-24;;1-2/h3-16H,17H2,1-2H3,(H,34,35);1H;2H,1H2
• InChIKey: UTWYZUKPDAFMIM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 143.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.05
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?

The IUPAC name of hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride (CID 70127725) is hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride.

What is the SMILES notation for hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?

The canonical SMILES for hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)O)cc1.Cl.NO.

What is the InChIKey of hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?

The InChIKey is UTWYZUKPDAFMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5S.ClH.H3NO/c1-18-13-21(20-6-3-7-22(14-20)28(29,30)31)15-25(27(34)35)26(18)33(17-19-5-4-12-32-16-19)39(36,37)24-10-8-23(38-2)9-11-24;;1-2/h3-16H,17H2,1-2H3,(H,34,35);1H;2H,1H2.

What are the key properties of hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?

hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride has a molecular weight of 626.05 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 70127725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).