(3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one

C35H36F3N3O3S — CID 160771758

IUPAC(3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one
SMILESC[C@H]1CNC[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2cccc(F)c2)c2cccc(F)c2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H36F3N3O3S/c1-23-21-40-22-29(41(23)45(43,44)30-13-3-2-4-14-30)16-17-31-24(8-7-15-32(31)38)20-33(42)35(39)34(25-9-5-11-27(36)18-25)26-10-6-12-28(37)19-26/h2-15,18-19,23,29,34-35,40H,16-17,20-22,39H2,1H3/t23-,29-,35+/m0/s1
InChIKeyRZKHWROGBUXUEM-WQEODHJFSA-N
MW635.75 g/mol
LogP5.36
Rot. Bonds11

About (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one

(3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one (PubChem CID 160771758) has the molecular formula C35H36F3N3O3S and a molecular weight of 635.75 g/mol. Its IUPAC name is (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one
PubChem CID160771758
Molecular FormulaC35H36F3N3O3S
Molecular Weight635.75 g/mol
Exact Mass635.24
IUPAC Name(3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one
SMILESC[C@H]1CNC[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2cccc(F)c2)c2cccc(F)c2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H36F3N3O3S/c1-23-21-40-22-29(41(23)45(43,44)30-13-3-2-4-14-30)16-17-31-24(8-7-15-32(31)38)20-33(42)35(39)34(25-9-5-11-27(36)18-25)26-10-6-12-28(37)19-26/h2-15,18-19,23,29,34-35,40H,16-17,20-22,39H2,1H3/t23-,29-,35+/m0/s1
InChIKeyRZKHWROGBUXUEM-WQEODHJFSA-N
XLogP5.36
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.75
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one?
The IUPAC name of (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one (CID 160771758) is (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one?
The canonical SMILES for (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one is C[C@H]1CNC[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2cccc(F)c2)c2cccc(F)c2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one?
The InChIKey is RZKHWROGBUXUEM-WQEODHJFSA-N. The full InChI is InChI=1S/C35H36F3N3O3S/c1-23-21-40-22-29(41(23)45(43,44)30-13-3-2-4-14-30)16-17-31-24(8-7-15-32(31)38)20-33(42)35(39)34(25-9-5-11-27(36)18-25)26-10-6-12-28(37)19-26/h2-15,18-19,23,29,34-35,40H,16-17,20-22,39H2,1H3/t23-,29-,35+/m0/s1.
What are the key properties of (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one?
(3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one has a molecular weight of 635.75 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one is sourced from PubChem (CID 160771758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).