5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine

C21H27N5O3S2 — CID 90065387

IUPAC5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
SMILES[H]N=[S@@](=O)(CCC)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1
InChIInChI=1S/C21H27N5O3S2/c1-3-5-18-16-25(31(28,29)20-10-11-21(22)24-15-20)12-13-26(18)17-6-8-19(9-7-17)30(23,27)14-4-2/h6-11,15,18,23H,4,12-14,16H2,1-2H3,(H2,22,24)/t18-,30+/m0/s1
InChIKeyNWSVKKJOEWZOHJ-YVGXBJCXSA-N
MW461.61 g/mol
LogP2.38
Rot. Bonds6

About 5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine

5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine (PubChem CID 90065387) has the molecular formula C21H27N5O3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine.

Molecular Properties

Compound Name5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
PubChem CID90065387
Molecular FormulaC21H27N5O3S2
Molecular Weight461.61 g/mol
Exact Mass461.16
IUPAC Name5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
SMILES[H]N=[S@@](=O)(CCC)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1
InChIInChI=1S/C21H27N5O3S2/c1-3-5-18-16-25(31(28,29)20-10-11-21(22)24-15-20)12-13-26(18)17-6-8-19(9-7-17)30(23,27)14-4-2/h6-11,15,18,23H,4,12-14,16H2,1-2H3,(H2,22,24)/t18-,30+/m0/s1
InChIKeyNWSVKKJOEWZOHJ-YVGXBJCXSA-N
XLogP2.38
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 52.38
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 5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The IUPAC name of 5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine (CID 90065387) is 5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine.
What is the SMILES notation for 5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The canonical SMILES for 5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine is [H]N=[S@@](=O)(CCC)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1.
What is the InChIKey of 5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The InChIKey is NWSVKKJOEWZOHJ-YVGXBJCXSA-N. The full InChI is InChI=1S/C21H27N5O3S2/c1-3-5-18-16-25(31(28,29)20-10-11-21(22)24-15-20)12-13-26(18)17-6-8-19(9-7-17)30(23,27)14-4-2/h6-11,15,18,23H,4,12-14,16H2,1-2H3,(H2,22,24)/t18-,30+/m0/s1.
What are the key properties of 5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine has a molecular weight of 461.61 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine is sourced from PubChem (CID 90065387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).