2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide

C21H23N5O3S2 — CID 89373400

IUPAC2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide
SMILESCN1CCN(c2ccc3cc(S(=O)(=O)Nc4ccc(C(=O)CS)cn4)ccc3n2)CC1
InChIInChI=1S/C21H23N5O3S2/c1-25-8-10-26(11-9-25)21-7-3-15-12-17(4-5-18(15)23-21)31(28,29)24-20-6-2-16(13-22-20)19(27)14-30/h2-7,12-13,30H,8-11,14H2,1H3,(H,22,24)
InChIKeyKHWKHSJUZQMEMF-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.29
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide

2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide (PubChem CID 89373400) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide
PubChem CID89373400
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide
SMILESCN1CCN(c2ccc3cc(S(=O)(=O)Nc4ccc(C(=O)CS)cn4)ccc3n2)CC1
InChIInChI=1S/C21H23N5O3S2/c1-25-8-10-26(11-9-25)21-7-3-15-12-17(4-5-18(15)23-21)31(28,29)24-20-6-2-16(13-22-20)19(27)14-30/h2-7,12-13,30H,8-11,14H2,1H3,(H,22,24)
InChIKeyKHWKHSJUZQMEMF-UHFFFAOYSA-N
XLogP2.29
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide (CID 89373400) is 2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide is CN1CCN(c2ccc3cc(S(=O)(=O)Nc4ccc(C(=O)CS)cn4)ccc3n2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide?
The InChIKey is KHWKHSJUZQMEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-25-8-10-26(11-9-25)21-7-3-15-12-17(4-5-18(15)23-21)31(28,29)24-20-6-2-16(13-22-20)19(27)14-30/h2-7,12-13,30H,8-11,14H2,1H3,(H,22,24).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide?
2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide has a molecular weight of 457.58 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide is sourced from PubChem (CID 89373400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).