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

C28H24F3N3O6S — CID 70126163

IUPACamino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)ON)cc1
InChIInChI=1S/C28H24F3N3O6S/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
InChIKeyOVBRVBUMUUZFFF-UHFFFAOYSA-N
MW587.58 g/mol
LogP5.39
Rot. Bonds9

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

amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate (PubChem CID 70126163) has the molecular formula C28H24F3N3O6S and a molecular weight of 587.58 g/mol. Its IUPAC name is amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Nameamino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
PubChem CID70126163
Molecular FormulaC28H24F3N3O6S
Molecular Weight587.58 g/mol
Exact Mass587.13
IUPAC Nameamino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)ON)cc1
InChIInChI=1S/C28H24F3N3O6S/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
InChIKeyOVBRVBUMUUZFFF-UHFFFAOYSA-N
XLogP5.39
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 55.39
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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Related Compounds

hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
CID 70127725
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate
CID 70055239
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 22322122
3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
CID 21310948
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
CID 54403109
7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 54383718
3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549774
hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid
CID 70072848
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549761
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210

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?
The IUPAC name of amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate (CID 70126163) is amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)ON)cc1.
What is the InChIKey of amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is OVBRVBUMUUZFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O6S/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.
What are the key properties of amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate?
amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 587.58 g/mol, XLogP of 5.39, 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 is sourced from PubChem (CID 70126163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).