N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline

C14H21NO4S2 — CID 81041514

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NCC1CCCS1(=O)=O
InChIInChI=1S/C14H21NO4S2/c1-2-9-21(18,19)14-8-4-3-7-13(14)15-11-12-6-5-10-20(12,16)17/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3
InChIKeyWTGFNUQHPVPELG-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.86
Rot. Bonds6

About N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline

N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline (PubChem CID 81041514) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline
PubChem CID81041514
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NCC1CCCS1(=O)=O
InChIInChI=1S/C14H21NO4S2/c1-2-9-21(18,19)14-8-4-3-7-13(14)15-11-12-6-5-10-20(12,16)17/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3
InChIKeyWTGFNUQHPVPELG-UHFFFAOYSA-N
XLogP1.86
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclobutylmethyl)-2-propylsulfonylaniline
CID 43383343
N-(oxan-3-ylmethyl)-2-propylsulfonylaniline
CID 61020152
N-ethyl-2-propylsulfonylaniline
CID 43453634
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(ethylamino)benzamide
CID 81039861
2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide
CID 97321593
2-ethylsulfonyl-N-[(3-methylcyclopentyl)methyl]aniline
CID 107414093
N-(4-chlorocyclohexyl)-2-propylsulfonylaniline
CID 65027980
N-(2-ethylcyclohexyl)-2-propylsulfonylaniline
CID 61470216
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline
CID 81039873
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(ethylamino)pyridine-2-sulfonamide
CID 103306610
1-cyclopentyl-N-(2-propylsulfonylphenyl)ethane-1,2-diamine
CID 106738112

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline (CID 81041514) is N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline is CCCS(=O)(=O)c1ccccc1NCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline?
The InChIKey is WTGFNUQHPVPELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-2-9-21(18,19)14-8-4-3-7-13(14)15-11-12-6-5-10-20(12,16)17/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline?
N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline has a molecular weight of 331.46 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline is sourced from PubChem (CID 81041514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).