N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide

C27H22ClN3O3S2 — CID 22619999

IUPACN-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide
SMILESN#CNS(=O)(=O)c1ccccc1-c1ccc(CN(Cc2ccccc2)C(=O)Cc2cccs2)c(Cl)c1
InChIInChI=1S/C27H22ClN3O3S2/c28-25-15-21(24-10-4-5-11-26(24)36(33,34)30-19-29)12-13-22(25)18-31(17-20-7-2-1-3-8-20)27(32)16-23-9-6-14-35-23/h1-15,30H,16-18H2
InChIKeyUWDBTUSUAOWSPZ-UHFFFAOYSA-N
MW536.08 g/mol
LogP5.60
Rot. Bonds9

About N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide

N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 22619999) has the molecular formula C27H22ClN3O3S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide
PubChem CID22619999
Molecular FormulaC27H22ClN3O3S2
Molecular Weight536.08 g/mol
Exact Mass535.08
IUPAC NameN-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide
SMILESN#CNS(=O)(=O)c1ccccc1-c1ccc(CN(Cc2ccccc2)C(=O)Cc2cccs2)c(Cl)c1
InChIInChI=1S/C27H22ClN3O3S2/c28-25-15-21(24-10-4-5-11-26(24)36(33,34)30-19-29)12-13-22(25)18-31(17-20-7-2-1-3-8-20)27(32)16-23-9-6-14-35-23/h1-15,30H,16-18H2
InChIKeyUWDBTUSUAOWSPZ-UHFFFAOYSA-N
XLogP5.60
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide (CID 22619999) is N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide is N#CNS(=O)(=O)c1ccccc1-c1ccc(CN(Cc2ccccc2)C(=O)Cc2cccs2)c(Cl)c1.
What is the InChIKey of N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide?
The InChIKey is UWDBTUSUAOWSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3S2/c28-25-15-21(24-10-4-5-11-26(24)36(33,34)30-19-29)12-13-22(25)18-31(17-20-7-2-1-3-8-20)27(32)16-23-9-6-14-35-23/h1-15,30H,16-18H2.
What are the key properties of N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide?
N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 536.08 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[2-chloro-4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 22619999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).