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

C21H27N5O4S2 — CID 90043783

IUPAC4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H27N5O4S2/c1-4-5-18-15-25(32(29,30)20-10-11-21(22)23-14-20)12-13-26(18)17-6-8-19(9-7-17)31(27,28)24-16(2)3/h6-11,14,16,18,24H,12-13,15H2,1-3H3,(H2,22,23)/t18-/m0/s1
InChIKeyZCVWOQXWVVWZCA-SFHVURJKSA-N
MW477.61 g/mol
LogP1.25
Rot. Bonds6

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

4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 90043783) has the molecular formula C21H27N5O4S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide
PubChem CID90043783
Molecular FormulaC21H27N5O4S2
Molecular Weight477.61 g/mol
Exact Mass477.15
IUPAC Name4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H27N5O4S2/c1-4-5-18-15-25(32(29,30)20-10-11-21(22)23-14-20)12-13-26(18)17-6-8-19(9-7-17)31(27,28)24-16(2)3/h6-11,14,16,18,24H,12-13,15H2,1-3H3,(H2,22,23)/t18-/m0/s1
InChIKeyZCVWOQXWVVWZCA-SFHVURJKSA-N
XLogP1.25
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 51.25
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-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide (CID 90043783) is 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ZCVWOQXWVVWZCA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O4S2/c1-4-5-18-15-25(32(29,30)20-10-11-21(22)23-14-20)12-13-26(18)17-6-8-19(9-7-17)31(27,28)24-16(2)3/h6-11,14,16,18,24H,12-13,15H2,1-3H3,(H2,22,23)/t18-/m0/s1.
What are the key properties of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide?
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 477.61 g/mol, XLogP of 1.25, 6 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-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 90043783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).