N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine

C16H16N2O4S — CID 7410298

IUPACN-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine
SMILESCS(=O)(=O)c1ccc(Nc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O4S/c1-23(21,22)14-7-8-15(16(10-14)18(19)20)17-13-6-5-11-3-2-4-12(11)9-13/h5-10,17H,2-4H2,1H3
InChIKeyLYTZCBPNTRFHFO-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.23
Rot. Bonds4

About N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine

N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine (PubChem CID 7410298) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine.

Molecular Properties

Compound NameN-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine
PubChem CID7410298
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine
SMILESCS(=O)(=O)c1ccc(Nc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O4S/c1-23(21,22)14-7-8-15(16(10-14)18(19)20)17-13-6-5-11-3-2-4-12(11)9-13/h5-10,17H,2-4H2,1H3
InChIKeyLYTZCBPNTRFHFO-UHFFFAOYSA-N
XLogP3.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine?
The IUPAC name of N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine (CID 7410298) is N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine is CS(=O)(=O)c1ccc(Nc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine?
The InChIKey is LYTZCBPNTRFHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-23(21,22)14-7-8-15(16(10-14)18(19)20)17-13-6-5-11-3-2-4-12(11)9-13/h5-10,17H,2-4H2,1H3.
What are the key properties of N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine?
N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine has a molecular weight of 332.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 7410298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).