N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide

C19H28N4O3S2 — CID 122488376

IUPACN-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Oc2cccc(N3CCNCC3)c2)s1
InChIInChI=1S/C19H28N4O3S2/c1-22(2)12-4-9-21-28(24,25)19-8-7-18(27-19)26-17-6-3-5-16(15-17)23-13-10-20-11-14-23/h3,5-8,15,20-21H,4,9-14H2,1-2H3
InChIKeyPCXOQLDUQIJZJO-UHFFFAOYSA-N
MW424.59 g/mol
LogP2.18
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide

N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide (PubChem CID 122488376) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
PubChem CID122488376
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC NameN-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Oc2cccc(N3CCNCC3)c2)s1
InChIInChI=1S/C19H28N4O3S2/c1-22(2)12-4-9-21-28(24,25)19-8-7-18(27-19)26-17-6-3-5-16(15-17)23-13-10-20-11-14-23/h3,5-8,15,20-21H,4,9-14H2,1-2H3
InChIKeyPCXOQLDUQIJZJO-UHFFFAOYSA-N
XLogP2.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.18
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-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide (CID 122488376) is N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide is CN(C)CCCNS(=O)(=O)c1ccc(Oc2cccc(N3CCNCC3)c2)s1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
The InChIKey is PCXOQLDUQIJZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-22(2)12-4-9-21-28(24,25)19-8-7-18(27-19)26-17-6-3-5-16(15-17)23-13-10-20-11-14-23/h3,5-8,15,20-21H,4,9-14H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide?
N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide has a molecular weight of 424.59 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide is sourced from PubChem (CID 122488376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).