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

C21H28N2O6S2 — CID 133165753

IUPAC4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCOc1ccc(N(CCCC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O6S2/c1-16(17-7-13-20(14-8-17)30(3,25)26)22-21(24)6-5-15-23(31(4,27)28)18-9-11-19(29-2)12-10-18/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)
InChIKeyURMDFPUXKGFTLY-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.52
Rot. Bonds10

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

4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (PubChem CID 133165753) has the molecular formula C21H28N2O6S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
PubChem CID133165753
Molecular FormulaC21H28N2O6S2
Molecular Weight468.60 g/mol
Exact Mass468.14
IUPAC Name4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCOc1ccc(N(CCCC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O6S2/c1-16(17-7-13-20(14-8-17)30(3,25)26)22-21(24)6-5-15-23(31(4,27)28)18-9-11-19(29-2)12-10-18/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)
InChIKeyURMDFPUXKGFTLY-UHFFFAOYSA-N
XLogP2.52
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133199763
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
4-(4-methoxy-N-methylsulfonylanilino)-N-(3-methylbutan-2-yl)butanamide
CID 133250137
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190913
N-(2,4-dimethylpentan-3-yl)-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286587
4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132826
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132422
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylphenyl)ethyl]butanamide
CID 133230757
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53286904
4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165749
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 124561484
4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131677

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The IUPAC name of 4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (CID 133165753) is 4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is COc1ccc(N(CCCC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The InChIKey is URMDFPUXKGFTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S2/c1-16(17-7-13-20(14-8-17)30(3,25)26)22-21(24)6-5-15-23(31(4,27)28)18-9-11-19(29-2)12-10-18/h7-14,16H,5-6,15H2,1-4H3,(H,22,24).
What are the key properties of 4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide has a molecular weight of 468.60 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is sourced from PubChem (CID 133165753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).