2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide

C21H26ClFN2O3S — CID 133210658

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
SMILESCCC(C(=O)NC(C)(C)Cc1ccccc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H26ClFN2O3S/c1-5-19(20(26)24-21(2,3)14-15-9-7-6-8-10-15)25(29(4,27)28)16-11-12-18(23)17(22)13-16/h6-13,19H,5,14H2,1-4H3,(H,24,26)
InChIKeyICOYSJZWTXAWBZ-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.16
Rot. Bonds8

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide (PubChem CID 133210658) has the molecular formula C21H26ClFN2O3S and a molecular weight of 440.97 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
PubChem CID133210658
Molecular FormulaC21H26ClFN2O3S
Molecular Weight440.97 g/mol
Exact Mass440.13
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
SMILESCCC(C(=O)NC(C)(C)Cc1ccccc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H26ClFN2O3S/c1-5-19(20(26)24-21(2,3)14-15-9-7-6-8-10-15)25(29(4,27)28)16-11-12-18(23)17(22)13-16/h6-13,19H,5,14H2,1-4H3,(H,24,26)
InChIKeyICOYSJZWTXAWBZ-UHFFFAOYSA-N
XLogP4.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 100530842
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 132664337
(2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 100517542
2-(4-chloro-N-methylsulfonylanilino)-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 133229484
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 100576345
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 133160344
N-tert-butyl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132622968
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 132672686
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 100745119
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086242
N-(3-chloro-4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)methanesulfonamide
CID 50947033
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
CID 132671099

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide (CID 133210658) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide is CCC(C(=O)NC(C)(C)Cc1ccccc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
The InChIKey is ICOYSJZWTXAWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O3S/c1-5-19(20(26)24-21(2,3)14-15-9-7-6-8-10-15)25(29(4,27)28)16-11-12-18(23)17(22)13-16/h6-13,19H,5,14H2,1-4H3,(H,24,26).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide has a molecular weight of 440.97 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide is sourced from PubChem (CID 133210658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).