N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H33FN2O5S2 — CID 5003709

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H33FN2O5S2/c1-5-14-30(37(32,33)23-9-7-22(28)8-10-23)19-27(31)29(18-26-20(2)13-16-36-26)15-12-21-6-11-24(34-3)25(17-21)35-4/h6-11,13,16-17H,5,12,14-15,18-19H2,1-4H3
InChIKeyXGMKLFWYLNRVMC-UHFFFAOYSA-N
MW548.70 g/mol
LogP4.89
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5003709) has the molecular formula C27H33FN2O5S2 and a molecular weight of 548.70 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID5003709
Molecular FormulaC27H33FN2O5S2
Molecular Weight548.70 g/mol
Exact Mass548.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H33FN2O5S2/c1-5-14-30(37(32,33)23-9-7-22(28)8-10-23)19-27(31)29(18-26-20(2)13-16-36-26)15-12-21-6-11-24(34-3)25(17-21)35-4/h6-11,13,16-17H,5,12,14-15,18-19H2,1-4H3
InChIKeyXGMKLFWYLNRVMC-UHFFFAOYSA-N
XLogP4.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3576727
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3274599
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138680
2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3649855
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
CID 4188013
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide
CID 5058188
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3627768
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide
CID 5075379
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3575511
N-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 42776554
2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4048271
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4616642

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5003709) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is XGMKLFWYLNRVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O5S2/c1-5-14-30(37(32,33)23-9-7-22(28)8-10-23)19-27(31)29(18-26-20(2)13-16-36-26)15-12-21-6-11-24(34-3)25(17-21)35-4/h6-11,13,16-17H,5,12,14-15,18-19H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 548.70 g/mol, XLogP of 4.89, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5003709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).