3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C22H21NO5S2 — CID 22092091

IUPAC3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCCc3cccnc3)cccc21
InChIInChI=1S/C22H21NO5S2/c24-29(25)16-21(30(26,27)18-9-2-1-3-10-18)22-19(11-4-12-20(22)29)28-14-6-8-17-7-5-13-23-15-17/h1-5,7,9-13,15,21H,6,8,14,16H2
InChIKeyBHJYTVSIDIYPSO-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.40
Rot. Bonds7

About 3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22092091) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22092091
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Name3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCCc3cccnc3)cccc21
InChIInChI=1S/C22H21NO5S2/c24-29(25)16-21(30(26,27)18-9-2-1-3-10-18)22-19(11-4-12-20(22)29)28-14-6-8-17-7-5-13-23-15-17/h1-5,7,9-13,15,21H,6,8,14,16H2
InChIKeyBHJYTVSIDIYPSO-UHFFFAOYSA-N
XLogP3.40
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 22092091) is 3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCCc3cccnc3)cccc21.
What is the InChIKey of 3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is BHJYTVSIDIYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S2/c24-29(25)16-21(30(26,27)18-9-2-1-3-10-18)22-19(11-4-12-20(22)29)28-14-6-8-17-7-5-13-23-15-17/h1-5,7,9-13,15,21H,6,8,14,16H2.
What are the key properties of 3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 443.55 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22092091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).