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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Related Compounds

4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]-N-Methylbenzenesulfonamide
CID 73332274
N-(4-Fluorobenzyl)-N-(2-Methylpropyl)-6-{[1-(Methylsulfonyl)piperidin-4-Yl]amino}pyridine-3-Sulfonamide
CID 86277915
5-{[(3s)-3-(Prop-1-Yn-1-Yl)-4-{4-[s-(Trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-Yl]sulfonyl}pyridin-2-Amine
CID 90065461
4-pyridin-2-yl-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187640
1-[3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propyl]-4-pyridin-2-ylpiperazine
CID 168271260
1-Ethyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine
CID 4877436
N-ethyl-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 5267927
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide
CID 73331966
5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 73331967
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-cyclopropylbenzenesulfonamide
CID 73332120
5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 73332121
5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 73332122

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).