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

C19H23N5O4S2 — CID 73332274

IUPAC4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1
InChIKeyAZCZVIWSFGSHOZ-INIZCTEOSA-N
MW449.56 g/mol
LogP0.47
Rot. Bonds5

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

4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide (PubChem CID 73332274) has the molecular formula C19H23N5O4S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide
PubChem CID73332274
Molecular FormulaC19H23N5O4S2
Molecular Weight449.56 g/mol
Exact Mass449.12
IUPAC Name4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1
InChIKeyAZCZVIWSFGSHOZ-INIZCTEOSA-N
XLogP0.47
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide (CID 73332274) is 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide?
The InChIKey is AZCZVIWSFGSHOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1.
What are the key properties of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide?
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide has a molecular weight of 449.56 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 73332274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).