(3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one

C14H18N2O4S — CID 42109608

IUPAC(3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)NCCN1C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O4S/c1-11-14(18)15-8-9-16(11)13(17)7-10-21(19,20)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyAYLZOUWPJOUSMB-NSHDSACASA-N
MW310.37 g/mol
LogP0.20
Rot. Bonds4

About (3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one

(3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one (PubChem CID 42109608) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is (3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one
PubChem CID42109608
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name(3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)NCCN1C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O4S/c1-11-14(18)15-8-9-16(11)13(17)7-10-21(19,20)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyAYLZOUWPJOUSMB-NSHDSACASA-N
XLogP0.20
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[N-(phenylsulfonyl)glycylglycyl]piperidine
CID 2233338
5-[(4-Methylsulfonylphenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
CID 166951728
Suricainide
CID 55304
2-(benzenesulfonyl)-N-propan-2-ylacetamide
CID 3324748
N-cyclohexyl-2-(phenylsulfonyl)acetamide
CID 1264349
1-(4-Methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 2971495
N-cyclohexyl-3-(phenylsulfonyl)propanamide
CID 6458857
3-(Benzenesulfonyl)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 6459212
N-cyclopentyl-3-(phenylsulfonyl)propanamide
CID 6459253
N-[(2S)-1-(cyclopropylamino)-4-(methylsulfanyl)-1-oxobutan-2-yl]-1-(phenylsulfonyl)piperidine-4-carboxamide
CID 17584421
2-Acetylamino-N-hydroxy-3-(4-phenylsulfanyl-benzenesulfonyl)-propionamide
CID 18512737
N-(2-acetamidoethyl)-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 4885523

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one (CID 42109608) is (3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one is C[C@H]1C(=O)NCCN1C(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one?
The InChIKey is AYLZOUWPJOUSMB-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-11-14(18)15-8-9-16(11)13(17)7-10-21(19,20)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,18)/t11-/m0/s1.
What are the key properties of (3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one?
(3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one has a molecular weight of 310.37 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(benzenesulfonyl)propanoyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 42109608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).