N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide

C23H29F3N2O2S — CID 143758011

IUPACN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide
SMILESCCCCCCC1(S(=O)Nc2c(OC)cc(F)c(F)c2Nc2ccc(C)cc2F)CC1
InChIInChI=1S/C23H29F3N2O2S/c1-4-5-6-7-10-23(11-12-23)31(29)28-21-19(30-3)14-17(25)20(26)22(21)27-18-9-8-15(2)13-16(18)24/h8-9,13-14,27-28H,4-7,10-12H2,1-3H3
InChIKeyYSJUQJIONIVRSS-UHFFFAOYSA-N
MW454.56 g/mol
LogP6.74
Rot. Bonds11

About N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide

N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide (PubChem CID 143758011) has the molecular formula C23H29F3N2O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide
PubChem CID143758011
Molecular FormulaC23H29F3N2O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC NameN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide
SMILESCCCCCCC1(S(=O)Nc2c(OC)cc(F)c(F)c2Nc2ccc(C)cc2F)CC1
InChIInChI=1S/C23H29F3N2O2S/c1-4-5-6-7-10-23(11-12-23)31(29)28-21-19(30-3)14-17(25)20(26)22(21)27-18-9-8-15(2)13-16(18)24/h8-9,13-14,27-28H,4-7,10-12H2,1-3H3
InChIKeyYSJUQJIONIVRSS-UHFFFAOYSA-N
XLogP6.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
CID 143758036
1-butyl-N-[2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 91522702
N-[3,4-difluoro-6-methoxy-2-(4-methylanilino)phenyl]-1-(2-methylbut-3-enyl)cyclopropane-1-sulfinamide;ethane;fluoromethane
CID 143879925
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol
CID 143879970
N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-1-[(2-oxo-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinamide
CID 91472298
3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol
CID 143399835
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane
CID 143399829
ethane;6-ethyl-2,3-difluoro-N-(2-fluoro-4-methylphenyl)aniline;methanamine;pentane
CID 143879990
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150
N-[2-(4-ethyl-2-fluoroanilino)-3,4-difluoro-6-methoxyphenyl]cyclopropanesulfonamide
CID 123434942
2-[1-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]sulfamoylamino]cyclopropyl]ethanol
CID 24765441

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide?
The IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide (CID 143758011) is N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide.
What is the SMILES notation for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide?
The canonical SMILES for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide is CCCCCCC1(S(=O)Nc2c(OC)cc(F)c(F)c2Nc2ccc(C)cc2F)CC1.
What is the InChIKey of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide?
The InChIKey is YSJUQJIONIVRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2S/c1-4-5-6-7-10-23(11-12-23)31(29)28-21-19(30-3)14-17(25)20(26)22(21)27-18-9-8-15(2)13-16(18)24/h8-9,13-14,27-28H,4-7,10-12H2,1-3H3.
What are the key properties of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide?
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide has a molecular weight of 454.56 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide is sourced from PubChem (CID 143758011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).