N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

C27H26N2O3S3 — CID 21167652

IUPACN-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
SMILESCCc1cccc(C)c1NC(=O)C(Sc1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O3S3/c1-3-20-12-7-9-19(2)25(20)28-27(30)26(21-10-5-4-6-11-21)34-23-16-14-22(15-17-23)29-35(31,32)24-13-8-18-33-24/h4-18,26,29H,3H2,1-2H3,(H,28,30)
InChIKeyHGXPBVWSSIVKLO-UHFFFAOYSA-N
MW522.72 g/mol
LogP6.89
Rot. Bonds9

About N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (PubChem CID 21167652) has the molecular formula C27H26N2O3S3 and a molecular weight of 522.72 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
PubChem CID21167652
Molecular FormulaC27H26N2O3S3
Molecular Weight522.72 g/mol
Exact Mass522.11
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
SMILESCCc1cccc(C)c1NC(=O)C(Sc1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O3S3/c1-3-20-12-7-9-19(2)25(20)28-27(30)26(21-10-5-4-6-11-21)34-23-16-14-22(15-17-23)29-35(31,32)24-13-8-18-33-24/h4-18,26,29H,3H2,1-2H3,(H,28,30)
InChIKeyHGXPBVWSSIVKLO-UHFFFAOYSA-N
XLogP6.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21168191
N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21169729
N-(4-phenoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21170659
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21171263
N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21169676
N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21170807
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2389381
N-(3-methylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 22779737
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 2953057
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906949
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 23098993
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 24680132

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (CID 21167652) is N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is CCc1cccc(C)c1NC(=O)C(Sc1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The InChIKey is HGXPBVWSSIVKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S3/c1-3-20-12-7-9-19(2)25(20)28-27(30)26(21-10-5-4-6-11-21)34-23-16-14-22(15-17-23)29-35(31,32)24-13-8-18-33-24/h4-18,26,29H,3H2,1-2H3,(H,28,30).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide has a molecular weight of 522.72 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 21167652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).