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

C18H22N6O4S2 — CID 73332275

IUPAC6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cn1
InChIInChI=1S/C18H22N6O4S2/c1-3-4-14-13-23(30(27,28)16-5-7-17(19)21-12-16)9-10-24(14)18-8-6-15(11-22-18)29(25,26)20-2/h5-8,11-12,14,20H,9-10,13H2,1-2H3,(H2,19,21)/t14-/m0/s1
InChIKeyZWKCFTBKSMKIRV-AWEZNQCLSA-N
MW450.55 g/mol
LogP-0.13
Rot. Bonds5

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

6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide (PubChem CID 73332275) has the molecular formula C18H22N6O4S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide
PubChem CID73332275
Molecular FormulaC18H22N6O4S2
Molecular Weight450.55 g/mol
Exact Mass450.11
IUPAC Name6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cn1
InChIInChI=1S/C18H22N6O4S2/c1-3-4-14-13-23(30(27,28)16-5-7-17(19)21-12-16)9-10-24(14)18-8-6-15(11-22-18)29(25,26)20-2/h5-8,11-12,14,20H,9-10,13H2,1-2H3,(H2,19,21)/t14-/m0/s1
InChIKeyZWKCFTBKSMKIRV-AWEZNQCLSA-N
XLogP-0.13
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide?
The IUPAC name of 6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide (CID 73332275) is 6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cn1.
What is the InChIKey of 6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide?
The InChIKey is ZWKCFTBKSMKIRV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6O4S2/c1-3-4-14-13-23(30(27,28)16-5-7-17(19)21-12-16)9-10-24(14)18-8-6-15(11-22-18)29(25,26)20-2/h5-8,11-12,14,20H,9-10,13H2,1-2H3,(H2,19,21)/t14-/m0/s1.
What are the key properties of 6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide?
6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide has a molecular weight of 450.55 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 73332275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).