N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide

C15H13ClFNO2S2 — CID 18100697

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCSc2ccc(Cl)cc21)c1cccc(F)c1
InChIInChI=1S/C15H13ClFNO2S2/c16-10-4-5-15-13(8-10)14(6-7-21-15)18-22(19,20)12-3-1-2-11(17)9-12/h1-5,8-9,14,18H,6-7H2
InChIKeyRVQQTXCLSMXZFE-UHFFFAOYSA-N
MW357.86 g/mol
LogP3.99
Rot. Bonds3

About N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide (PubChem CID 18100697) has the molecular formula C15H13ClFNO2S2 and a molecular weight of 357.86 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide
PubChem CID18100697
Molecular FormulaC15H13ClFNO2S2
Molecular Weight357.86 g/mol
Exact Mass357.01
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCSc2ccc(Cl)cc21)c1cccc(F)c1
InChIInChI=1S/C15H13ClFNO2S2/c16-10-4-5-15-13(8-10)14(6-7-21-15)18-22(19,20)12-3-1-2-11(17)9-12/h1-5,8-9,14,18H,6-7H2
InChIKeyRVQQTXCLSMXZFE-UHFFFAOYSA-N
XLogP3.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide (CID 18100697) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide is O=S(=O)(NC1CCSc2ccc(Cl)cc21)c1cccc(F)c1.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide?
The InChIKey is RVQQTXCLSMXZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2S2/c16-10-4-5-15-13(8-10)14(6-7-21-15)18-22(19,20)12-3-1-2-11(17)9-12/h1-5,8-9,14,18H,6-7H2.
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide has a molecular weight of 357.86 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 18100697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).