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

C21H27FN2O5S — CID 132671453

IUPAC2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)C(C)N(c2ccc(F)cc2)S(C)(=O)=O)ccc1OC(C)C
InChIInChI=1S/C21H27FN2O5S/c1-14(2)29-19-11-6-16(12-20(19)28-4)13-23-21(25)15(3)24(30(5,26)27)18-9-7-17(22)8-10-18/h6-12,14-15H,13H2,1-5H3,(H,23,25)
InChIKeyXRIROLRZUNHLOX-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.09
Rot. Bonds9

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

2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide (PubChem CID 132671453) has the molecular formula C21H27FN2O5S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
PubChem CID132671453
Molecular FormulaC21H27FN2O5S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)C(C)N(c2ccc(F)cc2)S(C)(=O)=O)ccc1OC(C)C
InChIInChI=1S/C21H27FN2O5S/c1-14(2)29-19-11-6-16(12-20(19)28-4)13-23-21(25)15(3)24(30(5,26)27)18-9-7-17(22)8-10-18/h6-12,14-15H,13H2,1-5H3,(H,23,25)
InChIKeyXRIROLRZUNHLOX-UHFFFAOYSA-N
XLogP3.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 133201978
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
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132670248
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 92677922
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 28636247
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 92646323
N-[[4-(diethylamino)phenyl]methyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133187050
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100665567
(2S)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100665578
2-(N-methylsulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 132666802
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30252864

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
The IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide (CID 132671453) is 2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
The canonical SMILES for 2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide is COc1cc(CNC(=O)C(C)N(c2ccc(F)cc2)S(C)(=O)=O)ccc1OC(C)C.
What is the InChIKey of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
The InChIKey is XRIROLRZUNHLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O5S/c1-14(2)29-19-11-6-16(12-20(19)28-4)13-23-21(25)15(3)24(30(5,26)27)18-9-7-17(22)8-10-18/h6-12,14-15H,13H2,1-5H3,(H,23,25).
What are the key properties of 2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide?
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide has a molecular weight of 438.52 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide is sourced from PubChem (CID 132671453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).