N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide

C18H25N3O3S3 — CID 122488393

IUPACN-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(Oc2cccc(N3CCNCC3)c2)s1
InChIInChI=1S/C18H25N3O3S3/c1-25-13-3-8-20-27(22,23)18-7-6-17(26-18)24-16-5-2-4-15(14-16)21-11-9-19-10-12-21/h2,4-7,14,19-20H,3,8-13H2,1H3
InChIKeyJTHFTRUBEKCASO-UHFFFAOYSA-N
MW427.62 g/mol
LogP2.98
Rot. Bonds9

About N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide

N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide (PubChem CID 122488393) has the molecular formula C18H25N3O3S3 and a molecular weight of 427.62 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
PubChem CID122488393
Molecular FormulaC18H25N3O3S3
Molecular Weight427.62 g/mol
Exact Mass427.11
IUPAC NameN-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(Oc2cccc(N3CCNCC3)c2)s1
InChIInChI=1S/C18H25N3O3S3/c1-25-13-3-8-20-27(22,23)18-7-6-17(26-18)24-16-5-2-4-15(14-16)21-11-9-19-10-12-21/h2,4-7,14,19-20H,3,8-13H2,1H3
InChIKeyJTHFTRUBEKCASO-UHFFFAOYSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The IUPAC name of N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide (CID 122488393) is N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The canonical SMILES for N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide is CSCCCNS(=O)(=O)c1ccc(Oc2cccc(N3CCNCC3)c2)s1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The InChIKey is JTHFTRUBEKCASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S3/c1-25-13-3-8-20-27(22,23)18-7-6-17(26-18)24-16-5-2-4-15(14-16)21-11-9-19-10-12-21/h2,4-7,14,19-20H,3,8-13H2,1H3.
What are the key properties of N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide has a molecular weight of 427.62 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide is sourced from PubChem (CID 122488393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).