3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide

C23H29N3O5S2 — CID 26004005

IUPAC3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1)c1ccccc1
InChIInChI=1S/C23H29N3O5S2/c1-18(19-6-3-2-4-7-19)24-33(30,31)22-9-5-8-20(16-22)23(27)26-13-11-25(12-14-26)21-10-15-32(28,29)17-21/h2-9,16,18,21,24H,10-15,17H2,1H3/t18-,21-/m0/s1
InChIKeyQXDOXHHVABRQOH-RXVVDRJESA-N
MW491.64 g/mol
LogP1.67
Rot. Bonds6

About 3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide

3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide (PubChem CID 26004005) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide
PubChem CID26004005
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1)c1ccccc1
InChIInChI=1S/C23H29N3O5S2/c1-18(19-6-3-2-4-7-19)24-33(30,31)22-9-5-8-20(16-22)23(27)26-13-11-25(12-14-26)21-10-15-32(28,29)17-21/h2-9,16,18,21,24H,10-15,17H2,1H3/t18-,21-/m0/s1
InChIKeyQXDOXHHVABRQOH-RXVVDRJESA-N
XLogP1.67
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 26004001
N-cyclopentyl-3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 55569691
N-(1-phenylethyl)-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
CID 78902809
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide
CID 119485029
3-(2,2-dimethylmorpholine-4-carbonyl)-N-(1-phenylethyl)benzenesulfonamide
CID 78869425
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55942738
N-(1-phenylethyl)-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059411
[3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 42363448
3-(1-phenylethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide
CID 119451588
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618855
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618864
N-(oxolan-2-ylmethyl)-3-(1-phenylethylsulfamoyl)benzamide
CID 109063927

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide (CID 26004005) is 3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1cccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1)c1ccccc1.
What is the InChIKey of 3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The InChIKey is QXDOXHHVABRQOH-RXVVDRJESA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-18(19-6-3-2-4-7-19)24-33(30,31)22-9-5-8-20(16-22)23(27)26-13-11-25(12-14-26)21-10-15-32(28,29)17-21/h2-9,16,18,21,24H,10-15,17H2,1H3/t18-,21-/m0/s1.
What are the key properties of 3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide?
3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide has a molecular weight of 491.64 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 26004005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).