4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide

C21H27FN2O3S — CID 92685083

IUPAC4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N[C@@H](C)c2ccc(F)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H27FN2O3S/c1-15-7-8-16(2)20(14-15)24(28(4,26)27)13-5-6-21(25)23-17(3)18-9-11-19(22)12-10-18/h7-12,14,17H,5-6,13H2,1-4H3,(H,23,25)/t17-/m0/s1
InChIKeyZWLAVQWWMBKVOE-KRWDZBQOSA-N
MW406.52 g/mol
LogP3.87
Rot. Bonds8

About 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide (PubChem CID 92685083) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
PubChem CID92685083
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N[C@@H](C)c2ccc(F)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H27FN2O3S/c1-15-7-8-16(2)20(14-15)24(28(4,26)27)13-5-6-21(25)23-17(3)18-9-11-19(22)12-10-18/h7-12,14,17H,5-6,13H2,1-4H3,(H,23,25)/t17-/m0/s1
InChIKeyZWLAVQWWMBKVOE-KRWDZBQOSA-N
XLogP3.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132671348
4-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99132556
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(1-methoxypropan-2-yl)butanamide
CID 21367968
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165481
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43907307
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287837
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53287557
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 43904618
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide?
The IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide (CID 92685083) is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide is Cc1ccc(C)c(N(CCCC(=O)N[C@@H](C)c2ccc(F)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide?
The InChIKey is ZWLAVQWWMBKVOE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-15-7-8-16(2)20(14-15)24(28(4,26)27)13-5-6-21(25)23-17(3)18-9-11-19(22)12-10-18/h7-12,14,17H,5-6,13H2,1-4H3,(H,23,25)/t17-/m0/s1.
What are the key properties of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide?
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide has a molecular weight of 406.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide is sourced from PubChem (CID 92685083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).