N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide

C14H21NO4S2 — CID 18573650

IUPACN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S2/c1-12(2)10-15(13-8-9-20(16,17)11-13)21(18,19)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyMJXLXXTTWUGVBJ-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.52
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 18573650) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID18573650
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S2/c1-12(2)10-15(13-8-9-20(16,17)11-13)21(18,19)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyMJXLXXTTWUGVBJ-UHFFFAOYSA-N
XLogP1.52
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Methyl(phenylsulfonyl)amino]thiolane-1,1-dione
CID 3152342
N-butyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-4-(propan-2-yl)benzene-1-sulfonamide
CID 16268916
1-(4-Methylsulfanylphenyl)sulfonylpyrrolidine
CID 967574
4-fluoro-N-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)benzenesulfonamide
CID 2984485
1-(2-(Phenylsulfonyl)ethyl)pyrrolidine
CID 2778353
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N,2,5-trimethylbenzene-1-sulfonamide
CID 16268972
N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-propylbenzenesulfonamide
CID 18083639
N,4-dimethyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)benzenesulfonamide
CID 2963570
N,N-Diethyl-2-(phenylsulfonyl)ethanamine
CID 15579151
1-Hydroxy-3-[(phenylsulfonyl)amino]thiolan-1-one
CID 2906106
N,N-di(butan-2-yl)benzenesulfonamide
CID 263624
3-{Butyl[(4-methylphenyl)sulfonyl]amino}thiolane-1,1-dione
CID 2857218

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide (CID 18573650) is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is MJXLXXTTWUGVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-12(2)10-15(13-8-9-20(16,17)11-13)21(18,19)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 331.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 18573650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).