N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C30H34N2O4S2 — CID 4206061

IUPACN-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H34N2O4S2/c1-3-36-18-9-17-32(38(34,35)28-15-14-26-12-7-8-13-27(26)20-28)23-30(33)31(21-25-10-5-4-6-11-25)22-29-24(2)16-19-37-29/h4-8,10-16,19-20H,3,9,17-18,21-23H2,1-2H3
InChIKeyXUGUTCQYGVKHEO-UHFFFAOYSA-N
MW550.75 g/mol
LogP5.86
Rot. Bonds13

About N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4206061) has the molecular formula C30H34N2O4S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4206061
Molecular FormulaC30H34N2O4S2
Molecular Weight550.75 g/mol
Exact Mass550.20
IUPAC NameN-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H34N2O4S2/c1-3-36-18-9-17-32(38(34,35)28-15-14-26-12-7-8-13-27(26)20-28)23-30(33)31(21-25-10-5-4-6-11-25)22-29-24(2)16-19-37-29/h4-8,10-16,19-20H,3,9,17-18,21-23H2,1-2H3
InChIKeyXUGUTCQYGVKHEO-UHFFFAOYSA-N
XLogP5.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5233204
2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4565520
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5064445
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3627768
N-benzyl-2-[dimethylcarbamoyl(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3653150
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide
CID 3649573
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138680
N-benzyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4258058
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3437508
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide
CID 5099512
N-benzyl-2-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3509212
N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4252734

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4206061) is N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is XUGUTCQYGVKHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S2/c1-3-36-18-9-17-32(38(34,35)28-15-14-26-12-7-8-13-27(26)20-28)23-30(33)31(21-25-10-5-4-6-11-25)22-29-24(2)16-19-37-29/h4-8,10-16,19-20H,3,9,17-18,21-23H2,1-2H3.
What are the key properties of N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 550.75 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4206061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).