N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

C28H34N2O4S2 — CID 3938356

IUPACN-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)CC2CCCO2)c(C)c1
InChIInChI=1S/C28H34N2O4S2/c1-21-15-22(2)28(23(3)16-21)36(32,33)30(18-25-11-7-13-34-25)20-27(31)29(19-26-12-8-14-35-26)17-24-9-5-4-6-10-24/h4-6,8-10,12,14-16,25H,7,11,13,17-20H2,1-3H3
InChIKeyYDDBCUNBYJCKSC-UHFFFAOYSA-N
MW526.72 g/mol
LogP5.07
Rot. Bonds10

About N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3938356) has the molecular formula C28H34N2O4S2 and a molecular weight of 526.72 g/mol. Its IUPAC name is N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3938356
Molecular FormulaC28H34N2O4S2
Molecular Weight526.72 g/mol
Exact Mass526.20
IUPAC NameN-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)CC2CCCO2)c(C)c1
InChIInChI=1S/C28H34N2O4S2/c1-21-15-22(2)28(23(3)16-21)36(32,33)30(18-25-11-7-13-34-25)20-27(31)29(19-26-12-8-14-35-26)17-24-9-5-4-6-10-24/h4-6,8-10,12,14-16,25H,7,11,13,17-20H2,1-3H3
InChIKeyYDDBCUNBYJCKSC-UHFFFAOYSA-N
XLogP5.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1026590
N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 42777706
N-benzyl-2-[dimethylcarbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7217168
N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7351254
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 1059704
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164819
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834
N-benzyl-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5038630
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(oxolan-2-ylmethyl)benzamide
CID 4274481
(2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide
CID 93114165
N,N-dibenzyl-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373155
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 3945157

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 3938356) is N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)CC2CCCO2)c(C)c1.
What is the InChIKey of N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is YDDBCUNBYJCKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S2/c1-21-15-22(2)28(23(3)16-21)36(32,33)30(18-25-11-7-13-34-25)20-27(31)29(19-26-12-8-14-35-26)17-24-9-5-4-6-10-24/h4-6,8-10,12,14-16,25H,7,11,13,17-20H2,1-3H3.
What are the key properties of N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 526.72 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3938356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).