2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide

C21H26F2N2O5S — CID 133201978

IUPAC2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)C(C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1OC(C)C
InChIInChI=1S/C21H26F2N2O5S/c1-13(2)30-19-9-6-15(10-20(19)29-4)12-24-21(26)14(3)25(31(5,27)28)16-7-8-17(22)18(23)11-16/h6-11,13-14H,12H2,1-5H3,(H,24,26)
InChIKeyBAOPJHTWNUBRLK-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.23
Rot. Bonds9

About 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide

2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide (PubChem CID 133201978) has the molecular formula C21H26F2N2O5S and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
PubChem CID133201978
Molecular FormulaC21H26F2N2O5S
Molecular Weight456.51 g/mol
Exact Mass456.15
IUPAC Name2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)C(C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1OC(C)C
InChIInChI=1S/C21H26F2N2O5S/c1-13(2)30-19-9-6-15(10-20(19)29-4)12-24-21(26)14(3)25(31(5,27)28)16-7-8-17(22)18(23)11-16/h6-11,13-14H,12H2,1-5H3,(H,24,26)
InChIKeyBAOPJHTWNUBRLK-UHFFFAOYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 132671453
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132670248
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30252864
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]propanamide
CID 53288405
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132947898
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 99959242
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218889
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 92677922
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100665567
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100677761
(2S)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100665578

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
The IUPAC name of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide (CID 133201978) is 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
The canonical SMILES for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide is COc1cc(CNC(=O)C(C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1OC(C)C.
What is the InChIKey of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
The InChIKey is BAOPJHTWNUBRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O5S/c1-13(2)30-19-9-6-15(10-20(19)29-4)12-24-21(26)14(3)25(31(5,27)28)16-7-8-17(22)18(23)11-16/h6-11,13-14H,12H2,1-5H3,(H,24,26).
What are the key properties of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide has a molecular weight of 456.51 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide is sourced from PubChem (CID 133201978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).