[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate

C17H27N5O3S3 — CID 162668217

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate
SMILESCN(C)CCN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C17H27N5O3S3/c1-20(2)7-8-21-9-11-22(12-10-21)17(26)27-13-16(23)19-14-3-5-15(6-4-14)28(18,24)25/h3-6H,7-13H2,1-2H3,(H,19,23)(H2,18,24,25)
InChIKeyKXXNQCFDUMIINF-UHFFFAOYSA-N
MW445.64 g/mol
LogP0.47
Rot. Bonds7

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate (PubChem CID 162668217) has the molecular formula C17H27N5O3S3 and a molecular weight of 445.64 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate
PubChem CID162668217
Molecular FormulaC17H27N5O3S3
Molecular Weight445.64 g/mol
Exact Mass445.13
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate
SMILESCN(C)CCN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C17H27N5O3S3/c1-20(2)7-8-21-9-11-22(12-10-21)17(26)27-13-16(23)19-14-3-5-15(6-4-14)28(18,24)25/h3-6H,7-13H2,1-2H3,(H,19,23)(H2,18,24,25)
InChIKeyKXXNQCFDUMIINF-UHFFFAOYSA-N
XLogP0.47
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Thaumatin
CID 1151816
Acetamide, N-[4-[(dimethylamino)sulfonyl]phenyl]-
CID 97278
N-{4-[Methyl-(1-methyl-piperidin-4-yl)-sulfamoyl]-phenyl}-acetamide
CID 673038
N-{4-[(2,6-dimethylpiperidin-1-yl)sulfonyl]phenyl}acetamide
CID 2836734
2-(4-phenylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 1241259
2,2-dimethyl-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}propanamide
CID 2236672
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
N-[4-(1,3-thiazolidin-3-ylsulfonyl)phenyl]acetamide
CID 852123
2-Azepan-1-yl-N-[4-(piperidine-1-sulfonyl)-phenyl]-acetamide
CID 1152663
N-[4-(acetylsulfamoyl)phenyl]-2-phenylsulfanylacetamide
CID 1321236
N-[4-(dimethylsulfamoyl)phenyl]-2-(2-imino-1,3-thiazol-3-yl)acetamide
CID 2128213
2-(3-Methyl-piperidin-1-yl)-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-acetamide
CID 3178246

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate (CID 162668217) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate is CN(C)CCN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate?
The InChIKey is KXXNQCFDUMIINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S3/c1-20(2)7-8-21-9-11-22(12-10-21)17(26)27-13-16(23)19-14-3-5-15(6-4-14)28(18,24)25/h3-6H,7-13H2,1-2H3,(H,19,23)(H2,18,24,25).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate has a molecular weight of 445.64 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-[2-(dimethylamino)ethyl]piperazine-1-carbodithioate is sourced from PubChem (CID 162668217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).