N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

C25H21ClN2O3S3 — CID 21168191

IUPACN-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
SMILESCc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C25H21ClN2O3S3/c1-17-9-10-19(26)16-22(17)27-25(29)24(18-6-3-2-4-7-18)33-21-13-11-20(12-14-21)28-34(30,31)23-8-5-15-32-23/h2-16,24,28H,1H3,(H,27,29)
InChIKeyRDMBSRLNGNIVQB-UHFFFAOYSA-N
MW529.11 g/mol
LogP6.98
Rot. Bonds8

About N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (PubChem CID 21168191) has the molecular formula C25H21ClN2O3S3 and a molecular weight of 529.11 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
PubChem CID21168191
Molecular FormulaC25H21ClN2O3S3
Molecular Weight529.11 g/mol
Exact Mass528.04
IUPAC NameN-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
SMILESCc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C25H21ClN2O3S3/c1-17-9-10-19(26)16-22(17)27-25(29)24(18-6-3-2-4-7-18)33-21-13-11-20(12-14-21)28-34(30,31)23-8-5-15-32-23/h2-16,24,28H,1H3,(H,27,29)
InChIKeyRDMBSRLNGNIVQB-UHFFFAOYSA-N
XLogP6.98
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.11
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21170807
N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21167652
N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 23098743
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712857
N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21169676
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-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21169729
N-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23101325
N-(2-chlorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 22782899
N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
CID 21168789
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2447274

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (CID 21168191) is N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is Cc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The InChIKey is RDMBSRLNGNIVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S3/c1-17-9-10-19(26)16-22(17)27-25(29)24(18-6-3-2-4-7-18)33-21-13-11-20(12-14-21)28-34(30,31)23-8-5-15-32-23/h2-16,24,28H,1H3,(H,27,29).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide has a molecular weight of 529.11 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 21168191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).