4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide

C21H28N2O5S2 — CID 133165749

IUPAC4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCc1ccccc1N(CCCC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O5S2/c1-16-8-5-6-9-20(16)23(30(4,27)28)15-7-10-21(24)22-17(2)18-11-13-19(14-12-18)29(3,25)26/h5-6,8-9,11-14,17H,7,10,15H2,1-4H3,(H,22,24)
InChIKeyAODXAEJHYIRVQC-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.82
Rot. Bonds9

About 4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide

4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (PubChem CID 133165749) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
PubChem CID133165749
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Name4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCc1ccccc1N(CCCC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O5S2/c1-16-8-5-6-9-20(16)23(30(4,27)28)15-7-10-21(24)22-17(2)18-11-13-19(14-12-18)29(3,25)26/h5-6,8-9,11-14,17H,7,10,15H2,1-4H3,(H,22,24)
InChIKeyAODXAEJHYIRVQC-UHFFFAOYSA-N
XLogP2.82
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165754
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165481
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132422
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]butanamide
CID 132665199
4-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99132556
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]butanamide
CID 133186861
4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 133219457
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287837
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99132450
4-(2-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288521

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (CID 133165749) is 4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is Cc1ccccc1N(CCCC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O.
What is the InChIKey of 4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The InChIKey is AODXAEJHYIRVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-16-8-5-6-9-20(16)23(30(4,27)28)15-7-10-21(24)22-17(2)18-11-13-19(14-12-18)29(3,25)26/h5-6,8-9,11-14,17H,7,10,15H2,1-4H3,(H,22,24).
What are the key properties of 4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide has a molecular weight of 452.60 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is sourced from PubChem (CID 133165749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).