6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine]

C17H17NO4S — CID 11559008

IUPAC6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine]
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)OC1(CCNC1)CO2
InChIInChI=1S/C17H17NO4S/c19-23(20,13-4-2-1-3-5-13)14-6-7-15-16(10-14)22-17(12-21-15)8-9-18-11-17/h1-7,10,18H,8-9,11-12H2
InChIKeyLKRKSNOZKUZUOL-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.02
Rot. Bonds2

About 6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine]

6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine] (PubChem CID 11559008) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine].

Molecular Properties

Compound Name6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine]
PubChem CID11559008
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine]
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)OC1(CCNC1)CO2
InChIInChI=1S/C17H17NO4S/c19-23(20,13-4-2-1-3-5-13)14-6-7-15-16(10-14)22-17(12-21-15)8-9-18-11-17/h1-7,10,18H,8-9,11-12H2
InChIKeyLKRKSNOZKUZUOL-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 58641530
spiro[3H-[1,4]dioxino[2,3-b]pyridine-2,3'-pyrrolidine];dihydrochloride
CID 117045876
6-fluorospiro[3H-1,4-benzodioxine-2,3'-piperidine]
CID 117045993
spiro[2H-1,4-benzodioxine-3,1'-cyclohexane]
CID 45122018
1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine
CID 11632445
4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane
CID 158388499
7-(benzenesulfonyl)-2,2-dimethyl-4-methylidene-3H-chromene
CID 89271149
spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-6-ol
CID 82046047
(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57398612
6-methoxyspiro[3,4-dihydrochromene-2,3'-pyrrolidine];hydrochloride
CID 121207060
2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine
CID 59710916
6-phenylmethoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 82045706

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine]?
The IUPAC name of 6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine] (CID 11559008) is 6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine].
What is the SMILES notation for 6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine]?
The canonical SMILES for 6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine] is O=S(=O)(c1ccccc1)c1ccc2c(c1)OC1(CCNC1)CO2.
What is the InChIKey of 6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine]?
The InChIKey is LKRKSNOZKUZUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-23(20,13-4-2-1-3-5-13)14-6-7-15-16(10-14)22-17(12-21-15)8-9-18-11-17/h1-7,10,18H,8-9,11-12H2.
What are the key properties of 6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine]?
6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine] has a molecular weight of 331.39 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)spiro[2H-1,4-benzodioxine-3,3'-pyrrolidine] is sourced from PubChem (CID 11559008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).