N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

C28H28N2O4S3 — CID 21169729

IUPACN-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
SMILESCCCCOc1ccc(NC(=O)C(Sc2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H28N2O4S3/c1-2-3-19-34-24-15-11-22(12-16-24)29-28(31)27(21-8-5-4-6-9-21)36-25-17-13-23(14-18-25)30-37(32,33)26-10-7-20-35-26/h4-18,20,27,30H,2-3,19H2,1H3,(H,29,31)
InChIKeyRLQCUIXERSTYRO-UHFFFAOYSA-N
MW552.74 g/mol
LogP7.20
Rot. Bonds12

About N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (PubChem CID 21169729) has the molecular formula C28H28N2O4S3 and a molecular weight of 552.74 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
PubChem CID21169729
Molecular FormulaC28H28N2O4S3
Molecular Weight552.74 g/mol
Exact Mass552.12
IUPAC NameN-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
SMILESCCCCOc1ccc(NC(=O)C(Sc2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H28N2O4S3/c1-2-3-19-34-24-15-11-22(12-16-24)29-28(31)27(21-8-5-4-6-9-21)36-25-17-13-23(14-18-25)30-37(32,33)26-10-7-20-35-26/h4-18,20,27,30H,2-3,19H2,1H3,(H,29,31)
InChIKeyRLQCUIXERSTYRO-UHFFFAOYSA-N
XLogP7.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21170659
N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21167652
4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786434
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21168191
N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21170807
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-phenoxyphenyl)-2-phenylacetamide
CID 21170426
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
4-butoxy-N-[2-(thiophen-2-ylsulfonylamino)phenyl]benzamide
CID 30885606
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 2953057
2-phenyl-N-(4-phenylmethoxyphenyl)-2-phenylsulfanylacetamide
CID 2905293
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 23098993

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (CID 21169729) is N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is CCCCOc1ccc(NC(=O)C(Sc2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The InChIKey is RLQCUIXERSTYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S3/c1-2-3-19-34-24-15-11-22(12-16-24)29-28(31)27(21-8-5-4-6-9-21)36-25-17-13-23(14-18-25)30-37(32,33)26-10-7-20-35-26/h4-18,20,27,30H,2-3,19H2,1H3,(H,29,31).
What are the key properties of N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide has a molecular weight of 552.74 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 21169729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).