N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

C19H23FN2O4S — CID 53288234

IUPACN-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)NCc2ccc(F)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H23FN2O4S/c1-26-18-6-3-5-17(13-18)22(27(2,24)25)12-4-7-19(23)21-14-15-8-10-16(20)11-9-15/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,21,23)
InChIKeyMRMSHYCPUMCXGJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.70
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 53288234) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID53288234
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)NCc2ccc(F)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H23FN2O4S/c1-26-18-6-3-5-17(13-18)22(27(2,24)25)12-4-7-19(23)21-14-15-8-10-16(20)11-9-15/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,21,23)
InChIKeyMRMSHYCPUMCXGJ-UHFFFAOYSA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]acetamide
CID 113070438
N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100745930
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 53281033
N-benzyl-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21368306
N-[(3-ethoxyphenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 30398538
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070417
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286658
N-benzyl-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285343
3-(3-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 113144562
4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53287826
N-[(4-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285185

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 53288234) is N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is COc1cccc(N(CCCC(=O)NCc2ccc(F)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is MRMSHYCPUMCXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-26-18-6-3-5-17(13-18)22(27(2,24)25)12-4-7-19(23)21-14-15-8-10-16(20)11-9-15/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,21,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 394.47 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 53288234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).