N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C31H36N2O6S2 — CID 4138680

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H36N2O6S2/c1-23-14-18-40-30(23)21-32(15-13-24-9-12-28(38-3)29(19-24)39-4)31(34)22-33(16-17-37-2)41(35,36)27-11-10-25-7-5-6-8-26(25)20-27/h5-12,14,18-20H,13,15-17,21-22H2,1-4H3
InChIKeyRGWMUNIRRIZJLJ-UHFFFAOYSA-N
MW596.77 g/mol
LogP5.14
Rot. Bonds14

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4138680) has the molecular formula C31H36N2O6S2 and a molecular weight of 596.77 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4138680
Molecular FormulaC31H36N2O6S2
Molecular Weight596.77 g/mol
Exact Mass596.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H36N2O6S2/c1-23-14-18-40-30(23)21-32(15-13-24-9-12-28(38-3)29(19-24)39-4)31(34)22-33(16-17-37-2)41(35,36)27-11-10-25-7-5-6-8-26(25)20-27/h5-12,14,18-20H,13,15-17,21-22H2,1-4H3
InChIKeyRGWMUNIRRIZJLJ-UHFFFAOYSA-N
XLogP5.14
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5003709
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-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 6075805
N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4206061
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 4144561
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5064445
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4118603
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4616642
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide
CID 4120196
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide
CID 4218551
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4004907

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4138680) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is RGWMUNIRRIZJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6S2/c1-23-14-18-40-30(23)21-32(15-13-24-9-12-28(38-3)29(19-24)39-4)31(34)22-33(16-17-37-2)41(35,36)27-11-10-25-7-5-6-8-26(25)20-27/h5-12,14,18-20H,13,15-17,21-22H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 596.77 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4138680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).