3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one

C18H18N2O4S — CID 19259718

IUPAC3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(S(=O)(=O)N3CCCC3)ccc2n1Cc1ccccc1
InChIInChI=1S/C18H18N2O4S/c21-18-20(13-14-6-2-1-3-7-14)16-9-8-15(12-17(16)24-18)25(22,23)19-10-4-5-11-19/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyHOPOUKDQQRJMRO-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.43
Rot. Bonds4

About 3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one

3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one (PubChem CID 19259718) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
PubChem CID19259718
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(S(=O)(=O)N3CCCC3)ccc2n1Cc1ccccc1
InChIInChI=1S/C18H18N2O4S/c21-18-20(13-14-6-2-1-3-7-14)16-9-8-15(12-17(16)24-18)25(22,23)19-10-4-5-11-19/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyHOPOUKDQQRJMRO-UHFFFAOYSA-N
XLogP2.43
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259782
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 16567881
3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 19259853
N-(2-chlorophenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260081
6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
N-[2-(benzylamino)-2-oxoethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55676179
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 23603554

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one (CID 19259718) is 3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one is O=c1oc2cc(S(=O)(=O)N3CCCC3)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
The InChIKey is HOPOUKDQQRJMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-18-20(13-14-6-2-1-3-7-14)16-9-8-15(12-17(16)24-18)25(22,23)19-10-4-5-11-19/h1-3,6-9,12H,4-5,10-11,13H2.
What are the key properties of 3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one has a molecular weight of 358.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 19259718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).