2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide

C21H28N2O6S2 — CID 133165825

IUPAC2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O6S2/c1-6-20(29-18-11-9-17(10-12-18)23(3)31(5,27)28)21(24)22-15(2)16-7-13-19(14-8-16)30(4,25)26/h7-15,20H,6H2,1-5H3,(H,22,24)
InChIKeyQKRNSLQWGXZAQB-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.52
Rot. Bonds9

About 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (PubChem CID 133165825) has the molecular formula C21H28N2O6S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
PubChem CID133165825
Molecular FormulaC21H28N2O6S2
Molecular Weight468.60 g/mol
Exact Mass468.14
IUPAC Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O6S2/c1-6-20(29-18-11-9-17(10-12-18)23(3)31(5,27)28)21(24)22-15(2)16-7-13-19(14-8-16)30(4,25)26/h7-15,20H,6H2,1-5H3,(H,22,24)
InChIKeyQKRNSLQWGXZAQB-UHFFFAOYSA-N
XLogP2.52
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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

(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 125063649
2-(3,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165649
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 125052438
(2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125064221
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125059378
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125052862
N-[1-(3,4-dimethylphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133202176
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125065149
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125065148
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (CID 133165825) is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.
What is the SMILES notation for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The canonical SMILES for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The InChIKey is QKRNSLQWGXZAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S2/c1-6-20(29-18-11-9-17(10-12-18)23(3)31(5,27)28)21(24)22-15(2)16-7-13-19(14-8-16)30(4,25)26/h7-15,20H,6H2,1-5H3,(H,22,24).
What are the key properties of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide has a molecular weight of 468.60 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is sourced from PubChem (CID 133165825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).