N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide

C28H27N3O6S3 — CID 22620004

IUPACN-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide
SMILESCOCCOc1cc(-c2ccccc2S(=O)(=O)NC#N)ccc1CN(Cc1ccccc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C28H27N3O6S3/c1-36-15-16-37-26-18-23(25-10-5-6-11-27(25)39(32,33)30-21-29)13-14-24(26)20-31(19-22-8-3-2-4-9-22)40(34,35)28-12-7-17-38-28/h2-14,17-18,30H,15-16,19-20H2,1H3
InChIKeyGOMHJYOLQRXRRO-UHFFFAOYSA-N
MW597.74 g/mol
LogP4.59
Rot. Bonds13

About N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide

N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide (PubChem CID 22620004) has the molecular formula C28H27N3O6S3 and a molecular weight of 597.74 g/mol. Its IUPAC name is N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide
PubChem CID22620004
Molecular FormulaC28H27N3O6S3
Molecular Weight597.74 g/mol
Exact Mass597.11
IUPAC NameN-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide
SMILESCOCCOc1cc(-c2ccccc2S(=O)(=O)NC#N)ccc1CN(Cc1ccccc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C28H27N3O6S3/c1-36-15-16-37-26-18-23(25-10-5-6-11-27(25)39(32,33)30-21-29)13-14-24(26)20-31(19-22-8-3-2-4-9-22)40(34,35)28-12-7-17-38-28/h2-14,17-18,30H,15-16,19-20H2,1H3
InChIKeyGOMHJYOLQRXRRO-UHFFFAOYSA-N
XLogP4.59
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.74
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide (CID 22620004) is N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide is COCCOc1cc(-c2ccccc2S(=O)(=O)NC#N)ccc1CN(Cc1ccccc1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide?
The InChIKey is GOMHJYOLQRXRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S3/c1-36-15-16-37-26-18-23(25-10-5-6-11-27(25)39(32,33)30-21-29)13-14-24(26)20-31(19-22-8-3-2-4-9-22)40(34,35)28-12-7-17-38-28/h2-14,17-18,30H,15-16,19-20H2,1H3.
What are the key properties of N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide?
N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide has a molecular weight of 597.74 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 22620004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).