5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene

C12H15N3O2S — CID 61397011

IUPAC5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C12H15N3O2S/c13-15-14-7-2-8-18(16,17)12-6-5-10-3-1-4-11(10)9-12/h5-6,9H,1-4,7-8H2
InChIKeyXPMRAXZJBDANAD-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.65
Rot. Bonds5

About 5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene

5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene (PubChem CID 61397011) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene
PubChem CID61397011
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C12H15N3O2S/c13-15-14-7-2-8-18(16,17)12-6-5-10-3-1-4-11(10)9-12/h5-6,9H,1-4,7-8H2
InChIKeyXPMRAXZJBDANAD-UHFFFAOYSA-N
XLogP2.65
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-azidobutyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 106386990
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-one
CID 64642185
4-(3-azidopropylsulfonyl)-1,2-difluorobenzene
CID 61397032
5-(6-chlorohexylsulfonyl)-2,3-dihydro-1H-indene
CID 62229484
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one
CID 64641999
6-butylsulfonyl-1,2,3,4-tetrahydronaphthalene
CID 158665045
1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
6-(3-azidopropoxy)-1,2,3,4-tetrahydronaphthalene
CID 61398910
1-(3-azidopropylsulfonyl)-4-nitrobenzene
CID 59154680
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylhexan-2-amine
CID 64647032
N-(3-aminopropyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 119406690

Frequently Asked Questions

What is the IUPAC name of 5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene?
The IUPAC name of 5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene (CID 61397011) is 5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene?
The canonical SMILES for 5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene is [N-]=[N+]=NCCCS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene?
The InChIKey is XPMRAXZJBDANAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-15-14-7-2-8-18(16,17)12-6-5-10-3-1-4-11(10)9-12/h5-6,9H,1-4,7-8H2.
What are the key properties of 5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene?
5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene has a molecular weight of 265.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 61397011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).