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

C28H27ClF3N3O7S — CID 70126160

IUPAChydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)O)cc1.Cl.NO
InChIInChI=1S/C28H23F3N2O6S.ClH.H3NO/c1-18-14-21(20-5-7-23(8-6-20)39-28(29,30)31)15-25(27(34)35)26(18)33(17-19-4-3-13-32-16-19)40(36,37)24-11-9-22(38-2)10-12-24;;1-2/h3-16H,17H2,1-2H3,(H,34,35);1H;2H,1H2
InChIKeyOKYOJMDMUHMTJB-UHFFFAOYSA-N
MW642.05 g/mol
LogP5.81
Rot. Bonds9

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

hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride (PubChem CID 70126160) has the molecular formula C28H27ClF3N3O7S and a molecular weight of 642.05 g/mol. Its IUPAC name is hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Namehydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride
PubChem CID70126160
Molecular FormulaC28H27ClF3N3O7S
Molecular Weight642.05 g/mol
Exact Mass641.12
IUPAC Namehydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)O)cc1.Cl.NO
InChIInChI=1S/C28H23F3N2O6S.ClH.H3NO/c1-18-14-21(20-5-7-23(8-6-20)39-28(29,30)31)15-25(27(34)35)26(18)33(17-19-4-3-13-32-16-19)40(36,37)24-11-9-22(38-2)10-12-24;;1-2/h3-16H,17H2,1-2H3,(H,34,35);1H;2H,1H2
InChIKeyOKYOJMDMUHMTJB-UHFFFAOYSA-N
XLogP5.81
TPSA152.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.05
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride?
The IUPAC name of hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride (CID 70126160) is hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride.
What is the SMILES notation for hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride?
The canonical SMILES for hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)O)cc1.Cl.NO.
What is the InChIKey of hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride?
The InChIKey is OKYOJMDMUHMTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O6S.ClH.H3NO/c1-18-14-21(20-5-7-23(8-6-20)39-28(29,30)31)15-25(27(34)35)26(18)33(17-19-4-3-13-32-16-19)40(36,37)24-11-9-22(38-2)10-12-24;;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-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride?
hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride has a molecular weight of 642.05 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 70126160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).