2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole

C20H21ClN2O3S — CID 51137131

IUPAC2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4cccc(Cl)c4)C3)nc2c1
InChIInChI=1S/C20H21ClN2O3S/c1-2-27(24,25)17-6-7-19-18(11-17)22-20(26-19)15-8-9-23(13-15)12-14-4-3-5-16(21)10-14/h3-7,10-11,15H,2,8-9,12-13H2,1H3/t15-/m0/s1
InChIKeyLXCSWPGSYPJORW-HNNXBMFYSA-N
MW404.92 g/mol
LogP4.26
Rot. Bonds5

About 2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole

2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole (PubChem CID 51137131) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole
PubChem CID51137131
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4cccc(Cl)c4)C3)nc2c1
InChIInChI=1S/C20H21ClN2O3S/c1-2-27(24,25)17-6-7-19-18(11-17)22-20(26-19)15-8-9-23(13-15)12-14-4-3-5-16(21)10-14/h3-7,10-11,15H,2,8-9,12-13H2,1H3/t15-/m0/s1
InChIKeyLXCSWPGSYPJORW-HNNXBMFYSA-N
XLogP4.26
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole (CID 51137131) is 2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4cccc(Cl)c4)C3)nc2c1.
What is the InChIKey of 2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole?
The InChIKey is LXCSWPGSYPJORW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-2-27(24,25)17-6-7-19-18(11-17)22-20(26-19)15-8-9-23(13-15)12-14-4-3-5-16(21)10-14/h3-7,10-11,15H,2,8-9,12-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole?
2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole has a molecular weight of 404.92 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 51137131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).