N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline

C17H17F4NO4S — CID 78882962

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline
SMILESCCOc1cc(CNc2ccccc2S(=O)(=O)C(F)F)ccc1OC(F)F
InChIInChI=1S/C17H17F4NO4S/c1-2-25-14-9-11(7-8-13(14)26-16(18)19)10-22-12-5-3-4-6-15(12)27(23,24)17(20)21/h3-9,16-17,22H,2,10H2,1H3
InChIKeyUESNSNMLPFSMRU-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.30
Rot. Bonds9

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline (PubChem CID 78882962) has the molecular formula C17H17F4NO4S and a molecular weight of 407.39 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline
PubChem CID78882962
Molecular FormulaC17H17F4NO4S
Molecular Weight407.39 g/mol
Exact Mass407.08
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline
SMILESCCOc1cc(CNc2ccccc2S(=O)(=O)C(F)F)ccc1OC(F)F
InChIInChI=1S/C17H17F4NO4S/c1-2-25-14-9-11(7-8-13(14)26-16(18)19)10-22-12-5-3-4-6-15(12)27(23,24)17(20)21/h3-9,16-17,22H,2,10H2,1H3
InChIKeyUESNSNMLPFSMRU-UHFFFAOYSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(difluoromethoxy)phenyl]methyl]-2-(difluoromethylsulfonyl)aniline
CID 133300175
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide
CID 43552013
N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
CID 133282760
2-[4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]ethanol
CID 110902628
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656067
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline
CID 167747345
3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044373
2-(difluoromethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 43235541
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-methylcyclopropan-1-amine
CID 115635143
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-N-methylacetamide
CID 43214426
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylbutan-2-ol
CID 63678697

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline (CID 78882962) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline is CCOc1cc(CNc2ccccc2S(=O)(=O)C(F)F)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline?
The InChIKey is UESNSNMLPFSMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4NO4S/c1-2-25-14-9-11(7-8-13(14)26-16(18)19)10-22-12-5-3-4-6-15(12)27(23,24)17(20)21/h3-9,16-17,22H,2,10H2,1H3.
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline has a molecular weight of 407.39 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 78882962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).