5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide

C11H14ClFN2O4S2 — CID 61125691

IUPAC5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c(Cl)cc1F
InChIInChI=1S/C11H14ClFN2O4S2/c12-8-3-9(13)10(14)4-11(8)21(18,19)15-5-7-1-2-20(16,17)6-7/h3-4,7,15H,1-2,5-6,14H2
InChIKeyJKWAUJUTXBXLCY-UHFFFAOYSA-N
MW356.83 g/mol
LogP0.77
Rot. Bonds4

About 5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide

5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 61125691) 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-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID61125691
Molecular FormulaC11H14ClFN2O4S2
Molecular Weight356.83 g/mol
Exact Mass356.01
IUPAC Name5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c(Cl)cc1F
InChIInChI=1S/C11H14ClFN2O4S2/c12-8-3-9(13)10(14)4-11(8)21(18,19)15-5-7-1-2-20(16,17)6-7/h3-4,7,15H,1-2,5-6,14H2
InChIKeyJKWAUJUTXBXLCY-UHFFFAOYSA-N
XLogP0.77
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 50.77
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

5-amino-2-chloro-N-(cyclohexylmethyl)-4-fluorobenzenesulfonamide
CID 61111529
3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 62955842
5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide
CID 63923877
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 47171265
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 61127648
5-amino-2-chloro-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61111152
5-amino-2-chloro-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61165880
2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-sulfonamide
CID 61047462
1,1-dioxo-3-[(sulfamoylamino)methyl]thiolane
CID 86706430
2,6-dichloro-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,4-diamine
CID 106890288
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61125686

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide (CID 61125691) is 5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide is Nc1cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c(Cl)cc1F.
What is the InChIKey of 5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is JKWAUJUTXBXLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O4S2/c12-8-3-9(13)10(14)4-11(8)21(18,19)15-5-7-1-2-20(16,17)6-7/h3-4,7,15H,1-2,5-6,14H2.
What are the key properties of 5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide?
5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 356.83 g/mol, XLogP of 0.77, 4 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-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 61125691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).