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

C28H25ClF3N3O6S — CID 70126162

IUPACamino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)ON)cc1.Cl
InChIInChI=1S/C28H24F3N3O6S.ClH/c1-18-14-21(20-5-7-23(8-6-20)39-28(29,30)31)15-25(27(35)40-32)26(18)34(17-19-4-3-13-33-16-19)41(36,37)24-11-9-22(38-2)10-12-24;/h3-16H,17,32H2,1-2H3;1H
InChIKeyBJMJSVXCHYPOFN-UHFFFAOYSA-N
MW624.04 g/mol
LogP5.81
Rot. Bonds9

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

amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride (PubChem CID 70126162) has the molecular formula C28H25ClF3N3O6S and a molecular weight of 624.04 g/mol. Its IUPAC name is amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameamino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride
PubChem CID70126162
Molecular FormulaC28H25ClF3N3O6S
Molecular Weight624.04 g/mol
Exact Mass623.11
IUPAC Nameamino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)ON)cc1.Cl
InChIInChI=1S/C28H24F3N3O6S.ClH/c1-18-14-21(20-5-7-23(8-6-20)39-28(29,30)31)15-25(27(35)40-32)26(18)34(17-19-4-3-13-33-16-19)41(36,37)24-11-9-22(38-2)10-12-24;/h3-16H,17,32H2,1-2H3;1H
InChIKeyBJMJSVXCHYPOFN-UHFFFAOYSA-N
XLogP5.81
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.04
LogP ≤ 55.81
H-Bond Donors ≤ 51
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 amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride?
The IUPAC name of amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride (CID 70126162) is amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride.
What is the SMILES notation for amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride?
The canonical SMILES for amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)ON)cc1.Cl.
What is the InChIKey of amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride?
The InChIKey is BJMJSVXCHYPOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O6S.ClH/c1-18-14-21(20-5-7-23(8-6-20)39-28(29,30)31)15-25(27(35)40-32)26(18)34(17-19-4-3-13-33-16-19)41(36,37)24-11-9-22(38-2)10-12-24;/h3-16H,17,32H2,1-2H3;1H.
What are the key properties of amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride?
amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride has a molecular weight of 624.04 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate;hydrochloride is sourced from PubChem (CID 70126162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).