3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide

C11H15FN2O4S2 — CID 63321663

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C11H15FN2O4S2/c1-14(10-2-3-19(15,16)7-10)20(17,18)11-5-8(12)4-9(13)6-11/h4-6,10H,2-3,7,13H2,1H3
InChIKeyMZJWTYWGMDVLDV-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.22
Rot. Bonds3

About 3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide

3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide (PubChem CID 63321663) has the molecular formula C11H15FN2O4S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide
PubChem CID63321663
Molecular FormulaC11H15FN2O4S2
Molecular Weight322.38 g/mol
Exact Mass322.05
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C11H15FN2O4S2/c1-14(10-2-3-19(15,16)7-10)20(17,18)11-5-8(12)4-9(13)6-11/h4-6,10H,2-3,7,13H2,1H3
InChIKeyMZJWTYWGMDVLDV-UHFFFAOYSA-N
XLogP0.22
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide
CID 43648472
4-amino-2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 43648502
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 43648484
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430
3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluorobenzenesulfonamide
CID 63321949
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 47190070
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
N-cycloheptyl-3,5-difluoro-N-methylbenzenesulfonamide
CID 55476609
3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 63239745
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 7999416

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide (CID 63321663) is 3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide?
The InChIKey is MZJWTYWGMDVLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S2/c1-14(10-2-3-19(15,16)7-10)20(17,18)11-5-8(12)4-9(13)6-11/h4-6,10H,2-3,7,13H2,1H3.
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide?
3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 63321663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).