N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

C22H27N3O5S2 — CID 24979011

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCC1(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C22H27N3O5S2/c1-22(10-15-31(27,28)17-22)23-21(26)18-6-5-9-20(16-18)32(29,30)25-13-11-24(12-14-25)19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3,(H,23,26)
InChIKeyJSHDPNLSWVTNGT-UHFFFAOYSA-N
MW477.61 g/mol
LogP1.50
Rot. Bonds5

About N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 24979011) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
PubChem CID24979011
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCC1(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C22H27N3O5S2/c1-22(10-15-31(27,28)17-22)23-21(26)18-6-5-9-20(16-18)32(29,30)25-13-11-24(12-14-25)19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3,(H,23,26)
InChIKeyJSHDPNLSWVTNGT-UHFFFAOYSA-N
XLogP1.50
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25337299
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 25362112
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 6600261
3-(4-phenylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 2117884
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504
3-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylcyclobutyl)benzamide
CID 55461868
N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2-methylphenyl)benzamide
CID 42991837
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-hydroxybenzamide
CID 18413944
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 18230397
N-[2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55359411
N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 41015961

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (CID 24979011) is N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is CC1(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is JSHDPNLSWVTNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-22(10-15-31(27,28)17-22)23-21(26)18-6-5-9-20(16-18)32(29,30)25-13-11-24(12-14-25)19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3,(H,23,26).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 477.61 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 24979011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).