N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide

C29H19Cl2F6N3O6S2 — CID 167496016

IUPACN-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncc(C)cc2S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C29H19Cl2F6N3O6S2/c1-3-24(41)39-16-5-4-6-17(12-16)46-27-23(11-15(2)14-38-27)48(44,45)40-22-10-9-21(31)25(29(35,36)37)26(22)47(42,43)18-7-8-20(30)19(13-18)28(32,33)34/h3-14,40H,1H2,2H3,(H,39,41)
InChIKeyYVXBQQWPWADPPB-UHFFFAOYSA-N
MW754.51 g/mol
LogP8.28
Rot. Bonds9

About N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide

N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 167496016) has the molecular formula C29H19Cl2F6N3O6S2 and a molecular weight of 754.51 g/mol. Its IUPAC name is N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide
PubChem CID167496016
Molecular FormulaC29H19Cl2F6N3O6S2
Molecular Weight754.51 g/mol
Exact Mass753.00
IUPAC NameN-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncc(C)cc2S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C29H19Cl2F6N3O6S2/c1-3-24(41)39-16-5-4-6-17(12-16)46-27-23(11-15(2)14-38-27)48(44,45)40-22-10-9-21(31)25(29(35,36)37)26(22)47(42,43)18-7-8-20(30)19(13-18)28(32,33)34/h3-14,40H,1H2,2H3,(H,39,41)
InChIKeyYVXBQQWPWADPPB-UHFFFAOYSA-N
XLogP8.28
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.51
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 167495878
(E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 167496031
tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate
CID 87629672
N-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 166924916
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
N-[2-(4-amino-2-methoxyphenoxy)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 167495752
N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221
N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide
CID 144945731
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 155810717
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
4-chloro-N-(5-formyl-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 90105320

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide (CID 167496016) is N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncc(C)cc2S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The InChIKey is YVXBQQWPWADPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2F6N3O6S2/c1-3-24(41)39-16-5-4-6-17(12-16)46-27-23(11-15(2)14-38-27)48(44,45)40-22-10-9-21(31)25(29(35,36)37)26(22)47(42,43)18-7-8-20(30)19(13-18)28(32,33)34/h3-14,40H,1H2,2H3,(H,39,41).
What are the key properties of N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide?
N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 754.51 g/mol, XLogP of 8.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 167496016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).