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

C21H27FN2O4S — CID 53288065

IUPAC4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1cccc(CNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C21H27FN2O4S/c1-16(2)28-18-9-6-8-17(14-18)15-23-21(25)12-7-13-24(29(3,26)27)20-11-5-4-10-19(20)22/h4-6,8-11,14,16H,7,12-13,15H2,1-3H3,(H,23,25)
InChIKeyYKPFNFHIZKAAKZ-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.48
Rot. Bonds10

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

4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide (PubChem CID 53288065) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is 4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
PubChem CID53288065
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1cccc(CNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C21H27FN2O4S/c1-16(2)28-18-9-6-8-17(14-18)15-23-21(25)12-7-13-24(29(3,26)27)20-11-5-4-10-19(20)22/h4-6,8-11,14,16H,7,12-13,15H2,1-3H3,(H,23,25)
InChIKeyYKPFNFHIZKAAKZ-UHFFFAOYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286851
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286658
N-[(3-ethoxyphenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 53288365
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53287843
N-[(3-ethoxyphenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 30398538
N-[(3-propan-2-yloxyphenyl)methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30245383
3-(2-fluoro-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 113143425
4-(2-fluoro-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)butanamide
CID 53287962
N-(3-ethoxyphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 53287797
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30222547
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53286743
3-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 113143416

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
The IUPAC name of 4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide (CID 53288065) is 4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide is CC(C)Oc1cccc(CNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c1.
What is the InChIKey of 4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
The InChIKey is YKPFNFHIZKAAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-16(2)28-18-9-6-8-17(14-18)15-23-21(25)12-7-13-24(29(3,26)27)20-11-5-4-10-19(20)22/h4-6,8-11,14,16H,7,12-13,15H2,1-3H3,(H,23,25).
What are the key properties of 4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide has a molecular weight of 422.52 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide is sourced from PubChem (CID 53288065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).