3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide

C17H24N2O4S — CID 109055570

IUPAC3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
SMILESCCCCCNC(=O)c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H24N2O4S/c1-2-3-4-9-18-16(20)13-6-5-7-14(11-13)17(21)19-15-8-10-24(22,23)12-15/h5-7,11,15H,2-4,8-10,12H2,1H3,(H,18,20)(H,19,21)
InChIKeyKVKGFYHKAADDKQ-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.52
Rot. Bonds7

About 3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide

3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide (PubChem CID 109055570) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
PubChem CID109055570
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
SMILESCCCCCNC(=O)c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H24N2O4S/c1-2-3-4-9-18-16(20)13-6-5-7-14(11-13)17(21)19-15-8-10-24(22,23)12-15/h5-7,11,15H,2-4,8-10,12H2,1H3,(H,18,20)(H,19,21)
InChIKeyKVKGFYHKAADDKQ-UHFFFAOYSA-N
XLogP1.52
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054366
1-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109055580
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
4-N-(1,1-dioxothiolan-3-yl)-2-N-propylpyridine-2,4-dicarboxamide
CID 109077860
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide
CID 18848405
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111143344

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide (CID 109055570) is 3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide is CCCCCNC(=O)c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide?
The InChIKey is KVKGFYHKAADDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-2-3-4-9-18-16(20)13-6-5-7-14(11-13)17(21)19-15-8-10-24(22,23)12-15/h5-7,11,15H,2-4,8-10,12H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide?
3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide has a molecular weight of 352.46 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 109055570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).