N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide

C21H23ClF2N2O4S — CID 67309798

IUPACN-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(F)c(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CCC(O)C2)c1)S(C)(=O)=O
InChIInChI=1S/C21H23ClF2N2O4S/c1-25(31(2,28)29)13-3-4-17(23)20(9-13)30-21-16-7-12(22)8-18(24)15(16)10-19(21)26-6-5-14(27)11-26/h3-4,7-9,14,19,21,27H,5-6,10-11H2,1-2H3/t14?,19-,21-/m0/s1
InChIKeyMNYYCRSQJXRPAS-CHOYDLAGSA-N
MW472.94 g/mol
LogP3.13
Rot. Bonds5

About N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide

N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide (PubChem CID 67309798) has the molecular formula C21H23ClF2N2O4S and a molecular weight of 472.94 g/mol. Its IUPAC name is N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide
PubChem CID67309798
Molecular FormulaC21H23ClF2N2O4S
Molecular Weight472.94 g/mol
Exact Mass472.10
IUPAC NameN-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(F)c(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CCC(O)C2)c1)S(C)(=O)=O
InChIInChI=1S/C21H23ClF2N2O4S/c1-25(31(2,28)29)13-3-4-17(23)20(9-13)30-21-16-7-12(22)8-18(24)15(16)10-19(21)26-6-5-14(27)11-26/h3-4,7-9,14,19,21,27H,5-6,10-11H2,1-2H3/t14?,19-,21-/m0/s1
InChIKeyMNYYCRSQJXRPAS-CHOYDLAGSA-N
XLogP3.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide (CID 67309798) is N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide is CN(c1ccc(F)c(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CCC(O)C2)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide?
The InChIKey is MNYYCRSQJXRPAS-CHOYDLAGSA-N. The full InChI is InChI=1S/C21H23ClF2N2O4S/c1-25(31(2,28)29)13-3-4-17(23)20(9-13)30-21-16-7-12(22)8-18(24)15(16)10-19(21)26-6-5-14(27)11-26/h3-4,7-9,14,19,21,27H,5-6,10-11H2,1-2H3/t14?,19-,21-/m0/s1.
What are the key properties of N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide?
N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide has a molecular weight of 472.94 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S,2S)-6-chloro-4-fluoro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 67309798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).