N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide

C26H30N2O4S — CID 43901691

IUPACN-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
SMILESCCC(NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C26H30N2O4S/c1-5-23(21-16-15-19(2)20(3)17-21)27-26(29)18-28(33(4,30)31)24-13-9-10-14-25(24)32-22-11-7-6-8-12-22/h6-17,23H,5,18H2,1-4H3,(H,27,29)
InChIKeyKSYMNVNBHPHMLR-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.13
Rot. Bonds9

About N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide

N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide (PubChem CID 43901691) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
PubChem CID43901691
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC NameN-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
SMILESCCC(NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C26H30N2O4S/c1-5-23(21-16-15-19(2)20(3)17-21)27-26(29)18-28(33(4,30)31)24-13-9-10-14-25(24)32-22-11-7-6-8-12-22/h6-17,23H,5,18H2,1-4H3,(H,27,29)
InChIKeyKSYMNVNBHPHMLR-UHFFFAOYSA-N
XLogP5.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43895681
2-(2-ethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 100584779
2-(2-chloro-N-methylsulfonylanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133161076
2-(2-methoxy-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 43885818
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 100665459
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30222970
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 100536656
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 38008993
2-(2-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 28573016
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 30396951
N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30303449
2-(4-chloro-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43895471

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide (CID 43901691) is N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide is CCC(NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide?
The InChIKey is KSYMNVNBHPHMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-5-23(21-16-15-19(2)20(3)17-21)27-26(29)18-28(33(4,30)31)24-13-9-10-14-25(24)32-22-11-7-6-8-12-22/h6-17,23H,5,18H2,1-4H3,(H,27,29).
What are the key properties of N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide?
N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide has a molecular weight of 466.60 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide is sourced from PubChem (CID 43901691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).