4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide

C19H19Cl2FN2O4S — CID 67311249

IUPAC4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC(O)C2)c(F)c1
InChIInChI=1S/C19H19Cl2FN2O4S/c20-10-5-14-13(15(21)6-10)8-17(24-4-3-11(25)9-24)19(14)28-18-2-1-12(7-16(18)22)29(23,26)27/h1-2,5-7,11,17,19,25H,3-4,8-9H2,(H2,23,26,27)/t11?,17-,19-/m0/s1
InChIKeyWSUMHEVUOMDUAN-PNSZVCQISA-N
MW461.34 g/mol
LogP2.89
Rot. Bonds4

About 4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide

4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide (PubChem CID 67311249) has the molecular formula C19H19Cl2FN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is 4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide
PubChem CID67311249
Molecular FormulaC19H19Cl2FN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.04
IUPAC Name4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC(O)C2)c(F)c1
InChIInChI=1S/C19H19Cl2FN2O4S/c20-10-5-14-13(15(21)6-10)8-17(24-4-3-11(25)9-24)19(14)28-18-2-1-12(7-16(18)22)29(23,26)27/h1-2,5-7,11,17,19,25H,3-4,8-9H2,(H2,23,26,27)/t11?,17-,19-/m0/s1
InChIKeyWSUMHEVUOMDUAN-PNSZVCQISA-N
XLogP2.89
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide (CID 67311249) is 4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC(O)C2)c(F)c1.
What is the InChIKey of 4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide?
The InChIKey is WSUMHEVUOMDUAN-PNSZVCQISA-N. The full InChI is InChI=1S/C19H19Cl2FN2O4S/c20-10-5-14-13(15(21)6-10)8-17(24-4-3-11(25)9-24)19(14)28-18-2-1-12(7-16(18)22)29(23,26)27/h1-2,5-7,11,17,19,25H,3-4,8-9H2,(H2,23,26,27)/t11?,17-,19-/m0/s1.
What are the key properties of 4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide?
4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide has a molecular weight of 461.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 67311249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).