5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C18H18N2O5S — CID 95718315

IUPAC5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCOc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)c1
InChIInChI=1S/C18H18N2O5S/c1-24-13-5-2-4-12(10-13)16-6-3-9-20(16)26(22,23)14-7-8-17-15(11-14)19-18(21)25-17/h2,4-5,7-8,10-11,16H,3,6,9H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyCCHXZCPNDTWTPF-INIZCTEOSA-N
MW374.42 g/mol
LogP2.66
Rot. Bonds4

About 5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 95718315) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID95718315
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCOc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)c1
InChIInChI=1S/C18H18N2O5S/c1-24-13-5-2-4-12(10-13)16-6-3-9-20(16)26(22,23)14-7-8-17-15(11-14)19-18(21)25-17/h2,4-5,7-8,10-11,16H,3,6,9H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyCCHXZCPNDTWTPF-INIZCTEOSA-N
XLogP2.66
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 95718316
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 60960045
methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 51320524
N-[4-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 51531011
methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 46514637
4-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 94579683
2-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonylpyrrolidine
CID 51320512
5-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 9190196
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 95718315) is 5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is COc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)c1.
What is the InChIKey of 5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is CCHXZCPNDTWTPF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-24-13-5-2-4-12(10-13)16-6-3-9-20(16)26(22,23)14-7-8-17-15(11-14)19-18(21)25-17/h2,4-5,7-8,10-11,16H,3,6,9H2,1H3,(H,19,21)/t16-/m0/s1.
What are the key properties of 5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 374.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 95718315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).