[2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate

C21H25NO4S — CID 69187671

IUPAC[2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1C(C)(C)C)C2
InChIInChI=1S/C21H25NO4S/c1-14(23)26-18-10-9-15-11-17(12-16(15)13-18)22-27(24,25)20-8-6-5-7-19(20)21(2,3)4/h5-10,13,17,22H,11-12H2,1-4H3
InChIKeyJAKBLYWCMVAHTM-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.36
Rot. Bonds4

About [2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate

[2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate (PubChem CID 69187671) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate.

Molecular Properties

Compound Name[2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate
PubChem CID69187671
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1C(C)(C)C)C2
InChIInChI=1S/C21H25NO4S/c1-14(23)26-18-10-9-15-11-17(12-16(15)13-18)22-27(24,25)20-8-6-5-7-19(20)21(2,3)4/h5-10,13,17,22H,11-12H2,1-4H3
InChIKeyJAKBLYWCMVAHTM-UHFFFAOYSA-N
XLogP3.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25024279
2-[[2-[(2-propan-2-ylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
CID 25024474
5-(benzenesulfonyl)-N-(5-methoxy-2,3-dihydro-1H-inden-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430764
3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 25024878
2-[[2-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetamide
CID 25025868
2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
CID 25026862
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
sodium 2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetate
CID 23685647
2-tert-butyl-N-methylbenzenesulfonamide
CID 118909876
[2-[[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl] acetate
CID 67678013
5-(benzenesulfonyl)-N-(5-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430765
3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 25026665

Frequently Asked Questions

What is the IUPAC name of [2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate?
The IUPAC name of [2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate (CID 69187671) is [2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate.
What is the SMILES notation for [2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate?
The canonical SMILES for [2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate is CC(=O)Oc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1C(C)(C)C)C2.
What is the InChIKey of [2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate?
The InChIKey is JAKBLYWCMVAHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-14(23)26-18-10-9-15-11-17(12-16(15)13-18)22-27(24,25)20-8-6-5-7-19(20)21(2,3)4/h5-10,13,17,22H,11-12H2,1-4H3.
What are the key properties of [2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate?
[2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate has a molecular weight of 387.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate is sourced from PubChem (CID 69187671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).