4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide

C43H36F6N4O8S2 — CID 160579287

IUPAC4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)c2ccncc2)cc1.CCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)c2ccncc2)cc1
InChIInChI=1S/C22H19F3N2O4S.C21H17F3N2O4S/c1-14(2)31-17-4-6-18(7-5-17)32(29,30)27-20-8-3-16(22(23,24)25)13-19(20)21(28)15-9-11-26-12-10-15;1-2-30-16-4-6-17(7-5-16)31(28,29)26-19-8-3-15(21(22,23)24)13-18(19)20(27)14-9-11-25-12-10-14/h3-14,27H,1-2H3;3-13,26H,2H2,1H3
InChIKeyRBOGGRIMJMSNRA-UHFFFAOYSA-N
MW914.90 g/mol
LogP9.45
Rot. Bonds14

About 4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide

4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 160579287) has the molecular formula C43H36F6N4O8S2 and a molecular weight of 914.90 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID160579287
Molecular FormulaC43H36F6N4O8S2
Molecular Weight914.90 g/mol
Exact Mass914.19
IUPAC Name4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)c2ccncc2)cc1.CCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)c2ccncc2)cc1
InChIInChI=1S/C22H19F3N2O4S.C21H17F3N2O4S/c1-14(2)31-17-4-6-18(7-5-17)32(29,30)27-20-8-3-16(22(23,24)25)13-19(20)21(28)15-9-11-26-12-10-15;1-2-30-16-4-6-17(7-5-16)31(28,29)26-19-8-3-15(21(22,23)24)13-18(19)20(27)14-9-11-25-12-10-14/h3-14,27H,1-2H3;3-13,26H,2H2,1H3
InChIKeyRBOGGRIMJMSNRA-UHFFFAOYSA-N
XLogP9.45
TPSA170.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.90
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 10413664
N-[2-(benzenesulfonyl)-4-chlorophenyl]-4-propan-2-yloxybenzenesulfonamide;N-[5-chloro-3-(3-fluorobenzoyl)-2-pyridinyl]-4-propan-2-ylbenzenesulfonamide;N-[4-chloro-2-(1-hydroxypyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propyl-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 158452762
N-(4-benzoyl-3-pyridinyl)-4-propan-2-yloxybenzenesulfonamide
CID 46833310
N-[4-chloro-2-(3-chlorobenzoyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 10073118
2-[(4-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzamide
CID 175931825
2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]-N,N,2-trimethylpropanamide
CID 20827654
4-acetyl-N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10434326
2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691
ethyl 2-[(4-ethoxyphenyl)sulfonylamino]pyridine-4-carboxylate
CID 108781343
N-[4-[[2-ethoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 990969
dipropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773036
methyl 2-[(4-propan-2-yloxyphenyl)sulfonylamino]benzoate
CID 110756559

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 160579287) is 4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)c2ccncc2)cc1.CCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)c2ccncc2)cc1.
What is the InChIKey of 4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is RBOGGRIMJMSNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S.C21H17F3N2O4S/c1-14(2)31-17-4-6-18(7-5-17)32(29,30)27-20-8-3-16(22(23,24)25)13-19(20)21(28)15-9-11-26-12-10-15;1-2-30-16-4-6-17(7-5-16)31(28,29)26-19-8-3-15(21(22,23)24)13-18(19)20(27)14-9-11-25-12-10-14/h3-14,27H,1-2H3;3-13,26H,2H2,1H3.
What are the key properties of 4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide?
4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 914.90 g/mol, XLogP of 9.45, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 160579287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).