N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide

C16H15ClFNO6S3 — CID 5154779

IUPACN-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
SMILESO=S1(=O)CCC(N(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H15ClFNO6S3/c17-12-1-5-15(6-2-12)27(22,23)19(14-9-10-26(20,21)11-14)28(24,25)16-7-3-13(18)4-8-16/h1-8,14H,9-11H2
InChIKeyYLMHHEXULLAQCN-UHFFFAOYSA-N
MW467.95 g/mol
LogP2.05
Rot. Bonds5

About N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide

N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide (PubChem CID 5154779) has the molecular formula C16H15ClFNO6S3 and a molecular weight of 467.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
PubChem CID5154779
Molecular FormulaC16H15ClFNO6S3
Molecular Weight467.95 g/mol
Exact Mass466.97
IUPAC NameN-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
SMILESO=S1(=O)CCC(N(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H15ClFNO6S3/c17-12-1-5-15(6-2-12)27(22,23)19(14-9-10-26(20,21)11-14)28(24,25)16-7-3-13(18)4-8-16/h1-8,14H,9-11H2
InChIKeyYLMHHEXULLAQCN-UHFFFAOYSA-N
XLogP2.05
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide (CID 5154779) is N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide is O=S1(=O)CCC(N(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
The InChIKey is YLMHHEXULLAQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO6S3/c17-12-1-5-15(6-2-12)27(22,23)19(14-9-10-26(20,21)11-14)28(24,25)16-7-3-13(18)4-8-16/h1-8,14H,9-11H2.
What are the key properties of N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide has a molecular weight of 467.95 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 5154779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).