4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide

C16H25N3O5S2 — CID 55693771

IUPAC4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C16H25N3O5S2/c1-3-25(21,22)18(2)11-4-10-17-16(20)14-6-8-15(9-7-14)19-12-5-13-26(19,23)24/h6-9H,3-5,10-13H2,1-2H3,(H,17,20)
InChIKeyJBPWFZRVHLOAPM-UHFFFAOYSA-N
MW403.53 g/mol
LogP0.63
Rot. Bonds8

About 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide (PubChem CID 55693771) has the molecular formula C16H25N3O5S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide.

Molecular Properties

Compound Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide
PubChem CID55693771
Molecular FormulaC16H25N3O5S2
Molecular Weight403.53 g/mol
Exact Mass403.12
IUPAC Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C16H25N3O5S2/c1-3-25(21,22)18(2)11-4-10-17-16(20)14-6-8-15(9-7-14)19-12-5-13-26(19,23)24/h6-9H,3-5,10-13H2,1-2H3,(H,17,20)
InChIKeyJBPWFZRVHLOAPM-UHFFFAOYSA-N
XLogP0.63
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzamide
CID 55715963
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethylbenzamide
CID 51246187
methyl 4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethyl]benzoate
CID 55514544
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethoxybenzamide
CID 18169101
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 9456726
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 51647787
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(methylamino)propyl]benzamide
CID 120829578
N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 9490187
4-[4-[3-[ethylsulfonyl(methyl)amino]propylcarbamoyl]phenoxy]benzamide
CID 56545981
N-[2-(cyclohexen-1-yl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 20937865
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4-pentylphenyl)benzamide
CID 55432816
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 71905904

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide?
The IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide (CID 55693771) is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide.
What is the SMILES notation for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide?
The canonical SMILES for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide is CCS(=O)(=O)N(C)CCCNC(=O)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide?
The InChIKey is JBPWFZRVHLOAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S2/c1-3-25(21,22)18(2)11-4-10-17-16(20)14-6-8-15(9-7-14)19-12-5-13-26(19,23)24/h6-9H,3-5,10-13H2,1-2H3,(H,17,20).
What are the key properties of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide?
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide has a molecular weight of 403.53 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]benzamide is sourced from PubChem (CID 55693771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).