4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide

C12H19Cl2N3O2S2 — CID 6737046

IUPAC4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
SMILESCN1CCN(CCCNS(=O)(=O)c2cc(Cl)c(Cl)s2)CC1
InChIInChI=1S/C12H19Cl2N3O2S2/c1-16-5-7-17(8-6-16)4-2-3-15-21(18,19)11-9-10(13)12(14)20-11/h9,15H,2-8H2,1H3
InChIKeyKBSQZNBFNSIFHY-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.97
Rot. Bonds6

About 4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide

4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide (PubChem CID 6737046) has the molecular formula C12H19Cl2N3O2S2 and a molecular weight of 372.34 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
PubChem CID6737046
Molecular FormulaC12H19Cl2N3O2S2
Molecular Weight372.34 g/mol
Exact Mass371.03
IUPAC Name4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
SMILESCN1CCN(CCCNS(=O)(=O)c2cc(Cl)c(Cl)s2)CC1
InChIInChI=1S/C12H19Cl2N3O2S2/c1-16-5-7-17(8-6-16)4-2-3-15-21(18,19)11-9-10(13)12(14)20-11/h9,15H,2-8H2,1H3
InChIKeyKBSQZNBFNSIFHY-UHFFFAOYSA-N
XLogP1.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide (CID 6737046) is 4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide is CN1CCN(CCCNS(=O)(=O)c2cc(Cl)c(Cl)s2)CC1.
What is the InChIKey of 4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The InChIKey is KBSQZNBFNSIFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2N3O2S2/c1-16-5-7-17(8-6-16)4-2-3-15-21(18,19)11-9-10(13)12(14)20-11/h9,15H,2-8H2,1H3.
What are the key properties of 4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide has a molecular weight of 372.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 6737046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).