5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide

C11H14ClFN2O4S2 — CID 63923877

IUPAC5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)c(Cl)cc1F
InChIInChI=1S/C11H14ClFN2O4S2/c12-8-4-9(13)10(14)5-11(8)21(18,19)15-7-2-1-3-20(16,17)6-7/h4-5,7,15H,1-3,6,14H2
InChIKeyUQNQCZMNDPQJNW-UHFFFAOYSA-N
MW356.83 g/mol
LogP0.92
Rot. Bonds3

About 5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide

5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide (PubChem CID 63923877) has the molecular formula C11H14ClFN2O4S2 and a molecular weight of 356.83 g/mol. Its IUPAC name is 5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide
PubChem CID63923877
Molecular FormulaC11H14ClFN2O4S2
Molecular Weight356.83 g/mol
Exact Mass356.01
IUPAC Name5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)c(Cl)cc1F
InChIInChI=1S/C11H14ClFN2O4S2/c12-8-4-9(13)10(14)5-11(8)21(18,19)15-7-2-1-3-20(16,17)6-7/h4-5,7,15H,1-3,6,14H2
InChIKeyUQNQCZMNDPQJNW-UHFFFAOYSA-N
XLogP0.92
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,6-dichloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63921899
3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63922300
5-amino-2-chloro-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
CID 61111911
5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 61125691
5-amino-2-chloro-N-(3-ethylcyclohexyl)-4-fluorobenzenesulfonamide
CID 64748607
5-amino-2-chloro-4-fluoro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 62366150
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide
CID 63924568
5-amino-2-chloro-N-(2,3-dimethylcyclohexyl)-4-fluorobenzenesulfonamide
CID 61113212
5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide
CID 63924074
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
N-(1,1-dioxothian-3-yl)-2-hydrazinylbenzenesulfonamide
CID 63923756

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide (CID 63923877) is 5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide is Nc1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)c(Cl)cc1F.
What is the InChIKey of 5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide?
The InChIKey is UQNQCZMNDPQJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O4S2/c12-8-4-9(13)10(14)5-11(8)21(18,19)15-7-2-1-3-20(16,17)6-7/h4-5,7,15H,1-3,6,14H2.
What are the key properties of 5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide?
5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide has a molecular weight of 356.83 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 63923877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).