2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

C21H28N2O5S — CID 92679208

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C21H28N2O5S/c1-6-18(16-9-7-15(2)8-10-16)22-21(24)14-23(29(5,25)26)17-11-12-19(27-3)20(13-17)28-4/h7-13,18H,6,14H2,1-5H3,(H,22,24)/t18-/m0/s1
InChIKeyJAAQEKMHCIITPM-SFHVURJKSA-N
MW420.53 g/mol
LogP3.05
Rot. Bonds9

About 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (PubChem CID 92679208) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
PubChem CID92679208
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C21H28N2O5S/c1-6-18(16-9-7-15(2)8-10-16)22-21(24)14-23(29(5,25)26)17-11-12-19(27-3)20(13-17)28-4/h7-13,18H,6,14H2,1-5H3,(H,22,24)/t18-/m0/s1
InChIKeyJAAQEKMHCIITPM-SFHVURJKSA-N
XLogP3.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 92680773
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 43895870
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28572366
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43894556
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]acetamide
CID 46764303
2-(3-methyl-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]acetamide
CID 43902646
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 92681523
N-[(2R)-butan-2-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 2271520
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 100615499
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 38015285
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94012819
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (CID 92679208) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is CC[C@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc(C)cc1.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The InChIKey is JAAQEKMHCIITPM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-6-18(16-9-7-15(2)8-10-16)22-21(24)14-23(29(5,25)26)17-11-12-19(27-3)20(13-17)28-4/h7-13,18H,6,14H2,1-5H3,(H,22,24)/t18-/m0/s1.
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide has a molecular weight of 420.53 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 92679208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).