2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide

C20H22Cl2N2O3S — CID 134133503

IUPAC2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)c(Cl)c1Cl
InChIInChI=1S/C20H22Cl2N2O3S/c1-23-28(25,26)17-9-8-16(18(21)19(17)22)27-20-14-7-3-2-6-13(14)12-15(20)24-10-4-5-11-24/h2-3,6-9,15,20,23H,4-5,10-12H2,1H3/t15-,20-/m0/s1
InChIKeyXJCPDFYRBAAIQI-YWZLYKJASA-N
MW441.38 g/mol
LogP4.04
Rot. Bonds5

About 2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide

2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide (PubChem CID 134133503) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is 2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
PubChem CID134133503
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC Name2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)c(Cl)c1Cl
InChIInChI=1S/C20H22Cl2N2O3S/c1-23-28(25,26)17-9-8-16(18(21)19(17)22)27-20-14-7-3-2-6-13(14)12-15(20)24-10-4-5-11-24/h2-3,6-9,15,20,23H,4-5,10-12H2,1H3/t15-,20-/m0/s1
InChIKeyXJCPDFYRBAAIQI-YWZLYKJASA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide (CID 134133503) is 2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide is CNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The InChIKey is XJCPDFYRBAAIQI-YWZLYKJASA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-23-28(25,26)17-9-8-16(18(21)19(17)22)27-20-14-7-3-2-6-13(14)12-15(20)24-10-4-5-11-24/h2-3,6-9,15,20,23H,4-5,10-12H2,1H3/t15-,20-/m0/s1.
What are the key properties of 2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide has a molecular weight of 441.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-methyl-4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide is sourced from PubChem (CID 134133503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).