N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide

C17H25NO5S2 — CID 110617358

IUPACN-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NCCCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H25NO5S2/c1-14-4-6-16(7-5-14)25(22,23)12-9-17(19)18-10-2-3-15-8-11-24(20,21)13-15/h4-7,15H,2-3,8-13H2,1H3,(H,18,19)
InChIKeyPYFDJWYMIMWQBK-UHFFFAOYSA-N
MW387.52 g/mol
LogP1.49
Rot. Bonds8

About N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide

N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 110617358) has the molecular formula C17H25NO5S2 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID110617358
Molecular FormulaC17H25NO5S2
Molecular Weight387.52 g/mol
Exact Mass387.12
IUPAC NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NCCCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H25NO5S2/c1-14-4-6-16(7-5-14)25(22,23)12-9-17(19)18-10-2-3-15-8-11-24(20,21)13-15/h4-7,15H,2-3,8-13H2,1H3,(H,18,19)
InChIKeyPYFDJWYMIMWQBK-UHFFFAOYSA-N
XLogP1.49
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.49
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

N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110307738
4-(4-chlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]butanamide
CID 110417130
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide
CID 110417133
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
CID 110602993
3-(3,4-dichlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]propanamide
CID 110617365
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
CID 110418906
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 110603003
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110610688
N-[3-(dimethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110300491

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide (CID 110617358) is N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)NCCCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is PYFDJWYMIMWQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S2/c1-14-4-6-16(7-5-14)25(22,23)12-9-17(19)18-10-2-3-15-8-11-24(20,21)13-15/h4-7,15H,2-3,8-13H2,1H3,(H,18,19).
What are the key properties of N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide?
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 387.52 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 110617358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).