6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide

C18H22N6O4S2 — CID 90043801

IUPAC6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(CC#CS(=O)(=O)c3ccc(N)nc3)CC2)nc1
InChIInChI=1S/C18H22N6O4S2/c1-20-30(27,28)16-4-6-18(22-14-16)24-10-8-23(9-11-24)7-2-12-29(25,26)15-3-5-17(19)21-13-15/h3-6,13-14,20H,7-11H2,1H3,(H2,19,21)
InChIKeyAVODUSQULCUJHE-UHFFFAOYSA-N
MW450.55 g/mol
LogP-0.48
Rot. Bonds5

About 6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide

6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide (PubChem CID 90043801) has the molecular formula C18H22N6O4S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide
PubChem CID90043801
Molecular FormulaC18H22N6O4S2
Molecular Weight450.55 g/mol
Exact Mass450.11
IUPAC Name6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(CC#CS(=O)(=O)c3ccc(N)nc3)CC2)nc1
InChIInChI=1S/C18H22N6O4S2/c1-20-30(27,28)16-4-6-18(22-14-16)24-10-8-23(9-11-24)7-2-12-29(25,26)15-3-5-17(19)21-13-15/h3-6,13-14,20H,7-11H2,1H3,(H2,19,21)
InChIKeyAVODUSQULCUJHE-UHFFFAOYSA-N
XLogP-0.48
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide?
The IUPAC name of 6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide (CID 90043801) is 6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide is CNS(=O)(=O)c1ccc(N2CCN(CC#CS(=O)(=O)c3ccc(N)nc3)CC2)nc1.
What is the InChIKey of 6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide?
The InChIKey is AVODUSQULCUJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S2/c1-20-30(27,28)16-4-6-18(22-14-16)24-10-8-23(9-11-24)7-2-12-29(25,26)15-3-5-17(19)21-13-15/h3-6,13-14,20H,7-11H2,1H3,(H2,19,21).
What are the key properties of 6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide?
6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide has a molecular weight of 450.55 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 90043801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).