4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C16H13ClF3NO2S2 — CID 9120084

IUPAC4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCSc2ccccc21)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H13ClF3NO2S2/c17-10-5-6-15(12(9-10)16(18,19)20)25(22,23)21-13-7-8-24-14-4-2-1-3-11(13)14/h1-6,9,13,21H,7-8H2/t13-/m1/s1
InChIKeyCAXDCMRKPKZUIG-CYBMUJFWSA-N
MW407.87 g/mol
LogP4.87
Rot. Bonds3

About 4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 9120084) has the molecular formula C16H13ClF3NO2S2 and a molecular weight of 407.87 g/mol. Its IUPAC name is 4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID9120084
Molecular FormulaC16H13ClF3NO2S2
Molecular Weight407.87 g/mol
Exact Mass407.00
IUPAC Name4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCSc2ccccc21)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H13ClF3NO2S2/c17-10-5-6-15(12(9-10)16(18,19)20)25(22,23)21-13-7-8-24-14-4-2-1-3-11(13)14/h1-6,9,13,21H,7-8H2/t13-/m1/s1
InChIKeyCAXDCMRKPKZUIG-CYBMUJFWSA-N
XLogP4.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 9120084) is 4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(N[C@@H]1CCSc2ccccc21)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CAXDCMRKPKZUIG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H13ClF3NO2S2/c17-10-5-6-15(12(9-10)16(18,19)20)25(22,23)21-13-7-8-24-14-4-2-1-3-11(13)14/h1-6,9,13,21H,7-8H2/t13-/m1/s1.
What are the key properties of 4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 407.87 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 9120084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).