N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide

C12H12FN3O2S2 — CID 102692565

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(NC1CCSc2ccc(F)cc21)c1ccn[nH]1
InChIInChI=1S/C12H12FN3O2S2/c13-8-1-2-11-9(7-8)10(4-6-19-11)16-20(17,18)12-3-5-14-15-12/h1-3,5,7,10,16H,4,6H2,(H,14,15)
InChIKeyBMQQJOKEERUJNY-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.06
Rot. Bonds3

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide (PubChem CID 102692565) has the molecular formula C12H12FN3O2S2 and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide
PubChem CID102692565
Molecular FormulaC12H12FN3O2S2
Molecular Weight313.38 g/mol
Exact Mass313.04
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(NC1CCSc2ccc(F)cc21)c1ccn[nH]1
InChIInChI=1S/C12H12FN3O2S2/c13-8-1-2-11-9(7-8)10(4-6-19-11)16-20(17,18)12-3-5-14-15-12/h1-3,5,7,10,16H,4,6H2,(H,14,15)
InChIKeyBMQQJOKEERUJNY-UHFFFAOYSA-N
XLogP2.06
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide (CID 102692565) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide is O=S(=O)(NC1CCSc2ccc(F)cc21)c1ccn[nH]1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide?
The InChIKey is BMQQJOKEERUJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S2/c13-8-1-2-11-9(7-8)10(4-6-19-11)16-20(17,18)12-3-5-14-15-12/h1-3,5,7,10,16H,4,6H2,(H,14,15).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 102692565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).