N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide

C29H28N2O5S2 — CID 21169527

IUPACN-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
SMILESCOc1ccc(NC(=O)C(Sc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2)c(OC)c1
InChIInChI=1S/C29H28N2O5S2/c1-20-9-16-25(17-10-20)38(33,34)31-22-11-14-24(15-12-22)37-28(21-7-5-4-6-8-21)29(32)30-26-18-13-23(35-2)19-27(26)36-3/h4-19,28,31H,1-3H3,(H,30,32)
InChIKeyKEFNMRGEODARFQ-UHFFFAOYSA-N
MW548.69 g/mol
LogP6.29
Rot. Bonds10

About N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide

N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide (PubChem CID 21169527) has the molecular formula C29H28N2O5S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
PubChem CID21169527
Molecular FormulaC29H28N2O5S2
Molecular Weight548.69 g/mol
Exact Mass548.14
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
SMILESCOc1ccc(NC(=O)C(Sc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2)c(OC)c1
InChIInChI=1S/C29H28N2O5S2/c1-20-9-16-25(17-10-20)38(33,34)31-22-11-14-24(15-12-22)37-28(21-7-5-4-6-8-21)29(32)30-26-18-13-23(35-2)19-27(26)36-3/h4-19,28,31H,1-3H3,(H,30,32)
InChIKeyKEFNMRGEODARFQ-UHFFFAOYSA-N
XLogP6.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(2,4-dimethylphenyl)-2-phenylacetamide
CID 23100322
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 2953057
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 21168898
N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23095951
N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
CID 21168789
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 23098993
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 21167349
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 18901182
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-phenoxyphenyl)-2-phenylacetamide
CID 21170426
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906942
(2R)-N-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9398153
(2S)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 41326927

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide (CID 21169527) is N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide is COc1ccc(NC(=O)C(Sc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide?
The InChIKey is KEFNMRGEODARFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S2/c1-20-9-16-25(17-10-20)38(33,34)31-22-11-14-24(15-12-22)37-28(21-7-5-4-6-8-21)29(32)30-26-18-13-23(35-2)19-27(26)36-3/h4-19,28,31H,1-3H3,(H,30,32).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide?
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide has a molecular weight of 548.69 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 21169527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).