N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole

C17H20N4O4S — CID 157470076

IUPACN-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole
SMILESCS(=O)(=O)Nc1ccc2c(c1)CCN2.O=[N+]([O-])c1ccc2c(c1)CCN2
InChIInChI=1S/C9H12N2O2S.C8H8N2O2/c1-14(12,13)11-8-2-3-9-7(6-8)4-5-10-9;11-10(12)7-1-2-8-6(5-7)3-4-9-8/h2-3,6,10-11H,4-5H2,1H3;1-2,5,9H,3-4H2
InChIKeyBUXTZTJOUSIMFN-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.59
Rot. Bonds3

About N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole

N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole (PubChem CID 157470076) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole
PubChem CID157470076
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole
SMILESCS(=O)(=O)Nc1ccc2c(c1)CCN2.O=[N+]([O-])c1ccc2c(c1)CCN2
InChIInChI=1S/C9H12N2O2S.C8H8N2O2/c1-14(12,13)11-8-2-3-9-7(6-8)4-5-10-9;11-10(12)7-1-2-8-6(5-7)3-4-9-8/h2-3,6,10-11H,4-5H2,1H3;1-2,5,9H,3-4H2
InChIKeyBUXTZTJOUSIMFN-UHFFFAOYSA-N
XLogP2.59
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole?
The IUPAC name of N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole (CID 157470076) is N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole.
What is the SMILES notation for N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole?
The canonical SMILES for N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole is CS(=O)(=O)Nc1ccc2c(c1)CCN2.O=[N+]([O-])c1ccc2c(c1)CCN2.
What is the InChIKey of N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole?
The InChIKey is BUXTZTJOUSIMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S.C8H8N2O2/c1-14(12,13)11-8-2-3-9-7(6-8)4-5-10-9;11-10(12)7-1-2-8-6(5-7)3-4-9-8/h2-3,6,10-11H,4-5H2,1H3;1-2,5,9H,3-4H2.
What are the key properties of N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole?
N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole has a molecular weight of 376.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-indol-5-yl)methanesulfonamide;5-nitro-2,3-dihydro-1H-indole is sourced from PubChem (CID 157470076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).