N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C26H32N2O5S2 — CID 5064445

IUPACN-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H32N2O5S2/c1-21-14-17-34-25(21)19-27(18-22-8-5-4-6-9-22)26(29)20-28(15-7-16-32-2)35(30,31)24-12-10-23(33-3)11-13-24/h4-6,8-14,17H,7,15-16,18-20H2,1-3H3
InChIKeyKFWITSAASHDNDD-UHFFFAOYSA-N
MW516.69 g/mol
LogP4.32
Rot. Bonds13

About N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5064445) has the molecular formula C26H32N2O5S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID5064445
Molecular FormulaC26H32N2O5S2
Molecular Weight516.69 g/mol
Exact Mass516.18
IUPAC NameN-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H32N2O5S2/c1-21-14-17-34-25(21)19-27(18-22-8-5-4-6-9-22)26(29)20-28(15-7-16-32-2)35(30,31)24-12-10-23(33-3)11-13-24/h4-6,8-14,17H,7,15-16,18-20H2,1-3H3
InChIKeyKFWITSAASHDNDD-UHFFFAOYSA-N
XLogP4.32
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4-methoxyphenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3627768
N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4206061
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3575511
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5233204
N-benzyl-2-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3509212
2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4565520
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-methoxypropyl)octanamide
CID 5220571
N-benzyl-2-[2-methoxyethyl(2-phenylethenylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4534896
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5064445) is N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is KFWITSAASHDNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S2/c1-21-14-17-34-25(21)19-27(18-22-8-5-4-6-9-22)26(29)20-28(15-7-16-32-2)35(30,31)24-12-10-23(33-3)11-13-24/h4-6,8-14,17H,7,15-16,18-20H2,1-3H3.
What are the key properties of N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 516.69 g/mol, XLogP of 4.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5064445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).