2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C30H38N2O5S2 — CID 3884303

IUPAC2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C30H38N2O5S2/c1-5-6-18-32(39(34,35)20-17-25-10-8-7-9-11-25)23-30(33)31(22-27-14-12-24(2)38-27)19-16-26-13-15-28(36-3)29(21-26)37-4/h7-15,17,20-21H,5-6,16,18-19,22-23H2,1-4H3
InChIKeyAJEUMCUCPNUQAD-UHFFFAOYSA-N
MW570.78 g/mol
LogP5.75
Rot. Bonds15

About 2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3884303) has the molecular formula C30H38N2O5S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3884303
Molecular FormulaC30H38N2O5S2
Molecular Weight570.78 g/mol
Exact Mass570.22
IUPAC Name2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C30H38N2O5S2/c1-5-6-18-32(39(34,35)20-17-25-10-8-7-9-11-25)23-30(33)31(22-27-14-12-24(2)38-27)19-16-26-13-15-28(36-3)29(21-26)37-4/h7-15,17,20-21H,5-6,16,18-19,22-23H2,1-4H3
InChIKeyAJEUMCUCPNUQAD-UHFFFAOYSA-N
XLogP5.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide
CID 6113215
2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4258115
2-[acetyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3358509
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 6075805
N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 5112185
2-[benzylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4552679
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 4308639
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide
CID 3891262
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4990967
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 3443001
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 42777615
ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
CID 3375521

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3884303) is 2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is AJEUMCUCPNUQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5S2/c1-5-6-18-32(39(34,35)20-17-25-10-8-7-9-11-25)23-30(33)31(22-27-14-12-24(2)38-27)19-16-26-13-15-28(36-3)29(21-26)37-4/h7-15,17,20-21H,5-6,16,18-19,22-23H2,1-4H3.
What are the key properties of 2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 570.78 g/mol, XLogP of 5.75, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3884303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).