N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide

C21H22N2O3S2 — CID 139687226

IUPACN-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide
SMILESO=Cc1sc(Cc2cccnc2)cc1CCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O3S2/c24-16-21-18(14-19(27-21)13-17-7-6-11-22-15-17)8-4-5-12-23-28(25,26)20-9-2-1-3-10-20/h1-3,6-7,9-11,14-16,23H,4-5,8,12-13H2
InChIKeyFRCPZMPZXHZVDH-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.85
Rot. Bonds10

About N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide

N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide (PubChem CID 139687226) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide
PubChem CID139687226
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC NameN-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide
SMILESO=Cc1sc(Cc2cccnc2)cc1CCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O3S2/c24-16-21-18(14-19(27-21)13-17-7-6-11-22-15-17)8-4-5-12-23-28(25,26)20-9-2-1-3-10-20/h1-3,6-7,9-11,14-16,23H,4-5,8,12-13H2
InChIKeyFRCPZMPZXHZVDH-UHFFFAOYSA-N
XLogP3.85
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide?
The IUPAC name of N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide (CID 139687226) is N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide is O=Cc1sc(Cc2cccnc2)cc1CCCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide?
The InChIKey is FRCPZMPZXHZVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c24-16-21-18(14-19(27-21)13-17-7-6-11-22-15-17)8-4-5-12-23-28(25,26)20-9-2-1-3-10-20/h1-3,6-7,9-11,14-16,23H,4-5,8,12-13H2.
What are the key properties of N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide?
N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide has a molecular weight of 414.55 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-formyl-5-(pyridin-3-ylmethyl)thiophen-3-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 139687226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).