5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine

C20H22F3N5O3S2 — CID 73331967

IUPAC5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=NC)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N5O3S2/c1-3-4-16-14-27(33(30,31)18-9-10-19(24)26-13-18)11-12-28(16)15-5-7-17(8-6-15)32(29,25-2)20(21,22)23/h5-10,13,16H,11-12,14H2,1-2H3,(H2,24,26)/t16-,32?/m0/s1
InChIKeyHYVIYWKPTYLHBX-KXJSNILUSA-N
MW501.56 g/mol
LogP2.54
Rot. Bonds4

About 5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine

5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine (PubChem CID 73331967) has the molecular formula C20H22F3N5O3S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is 5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine.

Molecular Properties

Compound Name5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
PubChem CID73331967
Molecular FormulaC20H22F3N5O3S2
Molecular Weight501.56 g/mol
Exact Mass501.11
IUPAC Name5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=NC)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N5O3S2/c1-3-4-16-14-27(33(30,31)18-9-10-19(24)26-13-18)11-12-28(16)15-5-7-17(8-6-15)32(29,25-2)20(21,22)23/h5-10,13,16H,11-12,14H2,1-2H3,(H2,24,26)/t16-,32?/m0/s1
InChIKeyHYVIYWKPTYLHBX-KXJSNILUSA-N
XLogP2.54
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.54
H-Bond Donors ≤ 51
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-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The IUPAC name of 5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine (CID 73331967) is 5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine.
What is the SMILES notation for 5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The canonical SMILES for 5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=NC)C(F)(F)F)cc1.
What is the InChIKey of 5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The InChIKey is HYVIYWKPTYLHBX-KXJSNILUSA-N. The full InChI is InChI=1S/C20H22F3N5O3S2/c1-3-4-16-14-27(33(30,31)18-9-10-19(24)26-13-18)11-12-28(16)15-5-7-17(8-6-15)32(29,25-2)20(21,22)23/h5-10,13,16H,11-12,14H2,1-2H3,(H2,24,26)/t16-,32?/m0/s1.
What are the key properties of 5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine has a molecular weight of 501.56 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine is sourced from PubChem (CID 73331967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).