4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

C19H22ClFN2O4S — CID 53280942

IUPAC4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCOc1ccc(N(CCCC(=O)NCc2ccccc2F)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H22ClFN2O4S/c1-27-18-10-9-15(12-16(18)20)23(28(2,25)26)11-5-8-19(24)22-13-14-6-3-4-7-17(14)21/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,22,24)
InChIKeyRZCJXGNIBBUJBZ-UHFFFAOYSA-N
MW428.91 g/mol
LogP3.35
Rot. Bonds9

About 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 53280942) has the molecular formula C19H22ClFN2O4S and a molecular weight of 428.91 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID53280942
Molecular FormulaC19H22ClFN2O4S
Molecular Weight428.91 g/mol
Exact Mass428.10
IUPAC Name4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCOc1ccc(N(CCCC(=O)NCc2ccccc2F)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H22ClFN2O4S/c1-27-18-10-9-15(12-16(18)20)23(28(2,25)26)11-5-8-19(24)22-13-14-6-3-4-7-17(14)21/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,22,24)
InChIKeyRZCJXGNIBBUJBZ-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125068643
N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100562557
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100562566
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide
CID 53282296
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53281074
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]acetamide
CID 982667
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-cyclopropylbutanamide
CID 53280919
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125070959
N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151593
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133248731
3-(3-fluoro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 113145922
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100531525

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (CID 53280942) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is COc1ccc(N(CCCC(=O)NCc2ccccc2F)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is RZCJXGNIBBUJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O4S/c1-27-18-10-9-15(12-16(18)20)23(28(2,25)26)11-5-8-19(24)22-13-14-6-3-4-7-17(14)21/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,22,24).
What are the key properties of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 428.91 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 53280942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).