2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide

C26H30N2O6S — CID 43892699

IUPAC2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
SMILESCOc1ccc(N(CC(=O)NC(C)COc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H30N2O6S/c1-19-10-13-22(14-11-19)34-18-20(2)27-26(29)17-28(35(30,31)23-8-6-5-7-9-23)21-12-15-24(32-3)25(16-21)33-4/h5-16,20H,17-18H2,1-4H3,(H,27,29)
InChIKeySHTKMINVSNTFHF-UHFFFAOYSA-N
MW498.60 g/mol
LogP3.79
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide

2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide (PubChem CID 43892699) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
PubChem CID43892699
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
SMILESCOc1ccc(N(CC(=O)NC(C)COc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H30N2O6S/c1-19-10-13-22(14-11-19)34-18-20(2)27-26(29)17-28(35(30,31)23-8-6-5-7-9-23)21-12-15-24(32-3)25(16-21)33-4/h5-16,20H,17-18H2,1-4H3,(H,27,29)
InChIKeySHTKMINVSNTFHF-UHFFFAOYSA-N
XLogP3.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43892470
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43894531
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 43902063
N-[1-(4-methoxyphenoxy)propan-2-yl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902234
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43892469
N-[1-(4-methoxyphenoxy)propan-2-yl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 43902337
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43897103
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43891983
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43897149
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 43902050
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30304615
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43897454

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide (CID 43892699) is 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide is COc1ccc(N(CC(=O)NC(C)COc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide?
The InChIKey is SHTKMINVSNTFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-19-10-13-22(14-11-19)34-18-20(2)27-26(29)17-28(35(30,31)23-8-6-5-7-9-23)21-12-15-24(32-3)25(16-21)33-4/h5-16,20H,17-18H2,1-4H3,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide?
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide has a molecular weight of 498.60 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide is sourced from PubChem (CID 43892699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).