2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide

C22H25N3O5S — CID 14497298

IUPAC2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide
SMILESNC(=O)c1ccccc1OC1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1
InChIInChI=1S/C22H25N3O5S/c23-21(26)17-7-1-3-9-19(17)30-16-11-14-24(15-16)12-5-6-13-25-22(27)18-8-2-4-10-20(18)31(25,28)29/h1-4,7-10,16H,5-6,11-15H2,(H2,23,26)
InChIKeyQOZXMBAXVWEYER-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.86
Rot. Bonds8

About 2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide

2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide (PubChem CID 14497298) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

Compound Name2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide
PubChem CID14497298
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide
SMILESNC(=O)c1ccccc1OC1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1
InChIInChI=1S/C22H25N3O5S/c23-21(26)17-7-1-3-9-19(17)30-16-11-14-24(15-16)12-5-6-13-25-22(27)18-8-2-4-10-20(18)31(25,28)29/h1-4,7-10,16H,5-6,11-15H2,(H2,23,26)
InChIKeyQOZXMBAXVWEYER-UHFFFAOYSA-N
XLogP1.86
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide
CID 14497342
2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 19382436
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839
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
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14392435
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 70382073
3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propan-1-amine
CID 15624038
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 134242858
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 59144993

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide?
The IUPAC name of 2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide (CID 14497298) is 2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide.
What is the SMILES notation for 2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide?
The canonical SMILES for 2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide is NC(=O)c1ccccc1OC1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1.
What is the InChIKey of 2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide?
The InChIKey is QOZXMBAXVWEYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c23-21(26)17-7-1-3-9-19(17)30-16-11-14-24(15-16)12-5-6-13-25-22(27)18-8-2-4-10-20(18)31(25,28)29/h1-4,7-10,16H,5-6,11-15H2,(H2,23,26).
What are the key properties of 2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide?
2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide has a molecular weight of 443.53 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 14497298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).