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

C20H25N5O4S2 — CID 90044764

IUPAC4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N2CCN(CC#CS(=O)(=O)c3ccc(N)nc3)CC2)cc1
InChIInChI=1S/C20H25N5O4S2/c1-2-23-31(28,29)18-6-4-17(5-7-18)25-13-11-24(12-14-25)10-3-15-30(26,27)19-8-9-20(21)22-16-19/h4-9,16,23H,2,10-14H2,1H3,(H2,21,22)
InChIKeyRUXOWVOMSHKLDL-UHFFFAOYSA-N
MW463.59 g/mol
LogP0.52
Rot. Bonds6

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

4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide (PubChem CID 90044764) has the molecular formula C20H25N5O4S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide
PubChem CID90044764
Molecular FormulaC20H25N5O4S2
Molecular Weight463.59 g/mol
Exact Mass463.13
IUPAC Name4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N2CCN(CC#CS(=O)(=O)c3ccc(N)nc3)CC2)cc1
InChIInChI=1S/C20H25N5O4S2/c1-2-23-31(28,29)18-6-4-17(5-7-18)25-13-11-24(12-14-25)10-3-15-30(26,27)19-8-9-20(21)22-16-19/h4-9,16,23H,2,10-14H2,1H3,(H2,21,22)
InChIKeyRUXOWVOMSHKLDL-UHFFFAOYSA-N
XLogP0.52
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide (CID 90044764) is 4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(N2CCN(CC#CS(=O)(=O)c3ccc(N)nc3)CC2)cc1.
What is the InChIKey of 4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide?
The InChIKey is RUXOWVOMSHKLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S2/c1-2-23-31(28,29)18-6-4-17(5-7-18)25-13-11-24(12-14-25)10-3-15-30(26,27)19-8-9-20(21)22-16-19/h4-9,16,23H,2,10-14H2,1H3,(H2,21,22).
What are the key properties of 4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide?
4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide has a molecular weight of 463.59 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(6-amino-3-pyridinyl)sulfonyl]prop-2-ynyl]piperazin-1-yl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 90044764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).