[2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate

C22H21NO6S3 — CID 67678013

IUPAC[2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(S(=O)(=O)c3ccccc3)s1)C2
InChIInChI=1S/C22H21NO6S3/c1-15(24)29-19-8-7-17-11-16(12-18(17)13-19)14-23-32(27,28)22-10-9-21(30-22)31(25,26)20-5-3-2-4-6-20/h2-10,13,16,23H,11-12,14H2,1H3
InChIKeyMOIUSAOYBFBQDN-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.20
Rot. Bonds7

About [2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate

[2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate (PubChem CID 67678013) has the molecular formula C22H21NO6S3 and a molecular weight of 491.61 g/mol. Its IUPAC name is [2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate.

Molecular Properties

Compound Name[2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate
PubChem CID67678013
Molecular FormulaC22H21NO6S3
Molecular Weight491.61 g/mol
Exact Mass491.05
IUPAC Name[2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(S(=O)(=O)c3ccccc3)s1)C2
InChIInChI=1S/C22H21NO6S3/c1-15(24)29-19-8-7-17-11-16(12-18(17)13-19)14-23-32(27,28)22-10-9-21(30-22)31(25,26)20-5-3-2-4-6-20/h2-10,13,16,23H,11-12,14H2,1H3
InChIKeyMOIUSAOYBFBQDN-UHFFFAOYSA-N
XLogP3.20
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate?
The IUPAC name of [2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate (CID 67678013) is [2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate.
What is the SMILES notation for [2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate?
The canonical SMILES for [2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate is CC(=O)Oc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(S(=O)(=O)c3ccccc3)s1)C2.
What is the InChIKey of [2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate?
The InChIKey is MOIUSAOYBFBQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S3/c1-15(24)29-19-8-7-17-11-16(12-18(17)13-19)14-23-32(27,28)22-10-9-21(30-22)31(25,26)20-5-3-2-4-6-20/h2-10,13,16,23H,11-12,14H2,1H3.
What are the key properties of [2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate?
[2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate has a molecular weight of 491.61 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate is sourced from PubChem (CID 67678013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).