2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide

C20H23N5O3S2 — CID 89373396

IUPAC2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide
SMILESCN(C)CCNc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CS)cn3)ccc2n1
InChIInChI=1S/C20H23N5O3S2/c1-25(2)10-9-21-19-7-3-14-11-16(5-6-17(14)23-19)30(27,28)24-20-8-4-15(12-22-20)18(26)13-29/h3-8,11-12,29H,9-10,13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyWKBZBXZKSXBSRQ-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.52
Rot. Bonds9

About 2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide

2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide (PubChem CID 89373396) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide
PubChem CID89373396
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide
SMILESCN(C)CCNc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CS)cn3)ccc2n1
InChIInChI=1S/C20H23N5O3S2/c1-25(2)10-9-21-19-7-3-14-11-16(5-6-17(14)23-19)30(27,28)24-20-8-4-15(12-22-20)18(26)13-29/h3-8,11-12,29H,9-10,13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyWKBZBXZKSXBSRQ-UHFFFAOYSA-N
XLogP2.52
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.52
H-Bond Donors ≤ 53
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-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide (CID 89373396) is 2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide is CN(C)CCNc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CS)cn3)ccc2n1.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide?
The InChIKey is WKBZBXZKSXBSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-25(2)10-9-21-19-7-3-14-11-16(5-6-17(14)23-19)30(27,28)24-20-8-4-15(12-22-20)18(26)13-29/h3-8,11-12,29H,9-10,13H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide?
2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide has a molecular weight of 445.57 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide is sourced from PubChem (CID 89373396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).