6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide

C27H30N2O4S — CID 14497342

IUPAC6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide
SMILESCOc1ccccc1OC1CCN(CCCCN2c3ccccc3-c3ccccc3S2(=O)=O)C1
InChIInChI=1S/C27H30N2O4S/c1-32-25-13-5-6-14-26(25)33-21-16-19-28(20-21)17-8-9-18-29-24-12-4-2-10-22(24)23-11-3-7-15-27(23)34(29,30)31/h2-7,10-15,21H,8-9,16-20H2,1H3
InChIKeyAHFYGWGYJKIDJA-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.80
Rot. Bonds8

About 6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide

6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide (PubChem CID 14497342) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide
PubChem CID14497342
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide
SMILESCOc1ccccc1OC1CCN(CCCCN2c3ccccc3-c3ccccc3S2(=O)=O)C1
InChIInChI=1S/C27H30N2O4S/c1-32-25-13-5-6-14-26(25)33-21-16-19-28(20-21)17-8-9-18-29-24-12-4-2-10-22(24)23-11-3-7-15-27(23)34(29,30)31/h2-7,10-15,21H,8-9,16-20H2,1H3
InChIKeyAHFYGWGYJKIDJA-UHFFFAOYSA-N
XLogP4.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14497329
2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide
CID 14497298
3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 19382435
3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propan-1-amine
CID 15624038
2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 134242858
2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 19382436
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11397459
3-[3-(2-methoxyphenoxy)piperidin-1-yl]propanoic acid
CID 84755639
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 59144993
1-[2-(1-ethylpyrrolidin-3-yl)oxyphenyl]-4-methylpiperazine
CID 58817405
2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70754980
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide?
The IUPAC name of 6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide (CID 14497342) is 6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide.
What is the SMILES notation for 6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide?
The canonical SMILES for 6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide is COc1ccccc1OC1CCN(CCCCN2c3ccccc3-c3ccccc3S2(=O)=O)C1.
What is the InChIKey of 6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide?
The InChIKey is AHFYGWGYJKIDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-32-25-13-5-6-14-26(25)33-21-16-19-28(20-21)17-8-9-18-29-24-12-4-2-10-22(24)23-11-3-7-15-27(23)34(29,30)31/h2-7,10-15,21H,8-9,16-20H2,1H3.
What are the key properties of 6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide?
6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide has a molecular weight of 478.61 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide is sourced from PubChem (CID 14497342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).