5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole

C21H24N2O4S — CID 51137129

IUPAC5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4ccc(OC)cc4)C3)nc2c1
InChIInChI=1S/C21H24N2O4S/c1-3-28(24,25)18-8-9-20-19(12-18)22-21(27-20)16-10-11-23(14-16)13-15-4-6-17(26-2)7-5-15/h4-9,12,16H,3,10-11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyUXGLRHSLZYCSJX-INIZCTEOSA-N
MW400.50 g/mol
LogP3.62
Rot. Bonds6

About 5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole

5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole (PubChem CID 51137129) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
PubChem CID51137129
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4ccc(OC)cc4)C3)nc2c1
InChIInChI=1S/C21H24N2O4S/c1-3-28(24,25)18-8-9-20-19(12-18)22-21(27-20)16-10-11-23(14-16)13-15-4-6-17(26-2)7-5-15/h4-9,12,16H,3,10-11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyUXGLRHSLZYCSJX-INIZCTEOSA-N
XLogP3.62
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole (CID 51137129) is 5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4ccc(OC)cc4)C3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The InChIKey is UXGLRHSLZYCSJX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-28(24,25)18-8-9-20-19(12-18)22-21(27-20)16-10-11-23(14-16)13-15-4-6-17(26-2)7-5-15/h4-9,12,16H,3,10-11,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole has a molecular weight of 400.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 51137129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).