(3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one

C17H17BrN2O3S — CID 93322852

IUPAC(3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(c2cccc(Br)c2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17BrN2O3S/c1-13-17(21)19(15-7-5-6-14(18)12-15)10-11-20(13)24(22,23)16-8-3-2-4-9-16/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1
InChIKeyGOCSGCSOXCPXRL-ZDUSSCGKSA-N
MW409.31 g/mol
LogP2.88
Rot. Bonds3

About (3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one

(3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one (PubChem CID 93322852) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is (3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one
PubChem CID93322852
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name(3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(c2cccc(Br)c2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17BrN2O3S/c1-13-17(21)19(15-7-5-6-14(18)12-15)10-11-20(13)24(22,23)16-8-3-2-4-9-16/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1
InChIKeyGOCSGCSOXCPXRL-ZDUSSCGKSA-N
XLogP2.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one (CID 93322852) is (3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one is C[C@H]1C(=O)N(c2cccc(Br)c2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one?
The InChIKey is GOCSGCSOXCPXRL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-13-17(21)19(15-7-5-6-14(18)12-15)10-11-20(13)24(22,23)16-8-3-2-4-9-16/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one?
(3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one has a molecular weight of 409.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93322852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).