N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C26H32N2O4S2 — CID 3980302

IUPACN-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccs1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H32N2O4S2/c1-4-21(2)17-28(34(30,31)25-14-12-23(32-3)13-15-25)20-26(29)27(19-24-11-8-16-33-24)18-22-9-6-5-7-10-22/h5-16,21H,4,17-20H2,1-3H3
InChIKeyHQDFBIIYVANNDE-UHFFFAOYSA-N
MW500.69 g/mol
LogP5.02
Rot. Bonds12

About N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3980302) has the molecular formula C26H32N2O4S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3980302
Molecular FormulaC26H32N2O4S2
Molecular Weight500.69 g/mol
Exact Mass500.18
IUPAC NameN-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccs1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H32N2O4S2/c1-4-21(2)17-28(34(30,31)25-14-12-23(32-3)13-15-25)20-26(29)27(19-24-11-8-16-33-24)18-22-9-6-5-7-10-22/h5-16,21H,4,17-20H2,1-3H3
InChIKeyHQDFBIIYVANNDE-UHFFFAOYSA-N
XLogP5.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3649754
N-benzyl-2-[butyl-(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4562295
N-benzyl-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4044775
N-benzyl-2-[butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3913407
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3627768
N-benzyl-2-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3509212
N,N-dibenzyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 27001178
N-benzyl-2-[butan-2-yl-(2-methoxyacetyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 42777567
2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 92942267
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzamide
CID 5145973
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylbutyl)tetradecanamide
CID 3451505
N-benzyl-2-[butan-2-yl(naphthalen-1-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4032302

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3980302) is N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide is CCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccs1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is HQDFBIIYVANNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S2/c1-4-21(2)17-28(34(30,31)25-14-12-23(32-3)13-15-25)20-26(29)27(19-24-11-8-16-33-24)18-22-9-6-5-7-10-22/h5-16,21H,4,17-20H2,1-3H3.
What are the key properties of N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 500.69 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3980302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).