N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C27H40N2O4S2 — CID 42777706

IUPACN-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCCCCCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)CC1CCCO1
InChIInChI=1S/C27H40N2O4S2/c1-2-3-4-5-6-10-19-35(31,32)29(21-25-15-11-17-33-25)23-27(30)28(22-26-16-12-18-34-26)20-24-13-8-7-9-14-24/h7-9,12-14,16,18,25H,2-6,10-11,15,17,19-23H2,1H3
InChIKeyUBOHQBIJEKQBBC-UHFFFAOYSA-N
MW520.76 g/mol
LogP5.45
Rot. Bonds16

About N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 42777706) has the molecular formula C27H40N2O4S2 and a molecular weight of 520.76 g/mol. Its IUPAC name is N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID42777706
Molecular FormulaC27H40N2O4S2
Molecular Weight520.76 g/mol
Exact Mass520.24
IUPAC NameN-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCCCCCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)CC1CCCO1
InChIInChI=1S/C27H40N2O4S2/c1-2-3-4-5-6-10-19-35(31,32)29(21-25-15-11-17-33-25)23-27(30)28(22-26-16-12-18-34-26)20-24-13-8-7-9-14-24/h7-9,12-14,16,18,25H,2-6,10-11,15,17,19-23H2,1H3
InChIKeyUBOHQBIJEKQBBC-UHFFFAOYSA-N
XLogP5.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 55.45
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-[butylsulfonyl(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4174403
N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3938356
(2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide
CID 93114165
N-benzyl-2-[dimethylcarbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7217168
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164819
N-benzyl-2-[ethylsulfonyl(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4174401
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 1059704
N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7351254
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 42773240
N-benzyl-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5038630
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1026590

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 42777706) is N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is CCCCCCCCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)CC1CCCO1.
What is the InChIKey of N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is UBOHQBIJEKQBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4S2/c1-2-3-4-5-6-10-19-35(31,32)29(21-25-15-11-17-33-25)23-27(30)28(22-26-16-12-18-34-26)20-24-13-8-7-9-14-24/h7-9,12-14,16,18,25H,2-6,10-11,15,17,19-23H2,1H3.
What are the key properties of N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 520.76 g/mol, XLogP of 5.45, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 42777706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).