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

C12H12ClN3O2S2 — CID 47266064

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NC1CCSc2ccc(Cl)cc21)c1cn[nH]c1
InChIInChI=1S/C12H12ClN3O2S2/c13-8-1-2-12-10(5-8)11(3-4-19-12)16-20(17,18)9-6-14-15-7-9/h1-2,5-7,11,16H,3-4H2,(H,14,15)
InChIKeyYYTVFHLLUAIGJQ-UHFFFAOYSA-N
MW329.83 g/mol
LogP2.58
Rot. Bonds3

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

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide (PubChem CID 47266064) has the molecular formula C12H12ClN3O2S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide
PubChem CID47266064
Molecular FormulaC12H12ClN3O2S2
Molecular Weight329.83 g/mol
Exact Mass329.01
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NC1CCSc2ccc(Cl)cc21)c1cn[nH]c1
InChIInChI=1S/C12H12ClN3O2S2/c13-8-1-2-12-10(5-8)11(3-4-19-12)16-20(17,18)9-6-14-15-7-9/h1-2,5-7,11,16H,3-4H2,(H,14,15)
InChIKeyYYTVFHLLUAIGJQ-UHFFFAOYSA-N
XLogP2.58
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide (CID 47266064) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide is O=S(=O)(NC1CCSc2ccc(Cl)cc21)c1cn[nH]c1.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide?
The InChIKey is YYTVFHLLUAIGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S2/c13-8-1-2-12-10(5-8)11(3-4-19-12)16-20(17,18)9-6-14-15-7-9/h1-2,5-7,11,16H,3-4H2,(H,14,15).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide has a molecular weight of 329.83 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 47266064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).