N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide

C13H16N2O4S — CID 97170187

IUPACN-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
SMILESO=[N+]([O-])c1cccc2c1C[C@@H](CS(=O)(=O)NC1CC1)C2
InChIInChI=1S/C13H16N2O4S/c16-15(17)13-3-1-2-10-6-9(7-12(10)13)8-20(18,19)14-11-4-5-11/h1-3,9,11,14H,4-8H2/t9-/m0/s1
InChIKeyHFIJITGLVIKABR-VIFPVBQESA-N
MW296.35 g/mol
LogP1.39
Rot. Bonds5

About N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide

N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide (PubChem CID 97170187) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
PubChem CID97170187
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
SMILESO=[N+]([O-])c1cccc2c1C[C@@H](CS(=O)(=O)NC1CC1)C2
InChIInChI=1S/C13H16N2O4S/c16-15(17)13-3-1-2-10-6-9(7-12(10)13)8-20(18,19)14-11-4-5-11/h1-3,9,11,14H,4-8H2/t9-/m0/s1
InChIKeyHFIJITGLVIKABR-VIFPVBQESA-N
XLogP1.39
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-methyl-1-(4-nitro-2,3-dihydro-1H-inden-2-yl)methanesulfonamide
CID 71648194
[(2R)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
CID 97169062
methyl (2R)-4-nitro-2,3-dihydro-1H-indene-2-carboxylate
CID 95479919
N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide
CID 78862241
N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
CID 39659066
N-cyclopropyl-3-nitropyridine-2-sulfonamide
CID 71650427
N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
CID 47315253
N-(azetidin-3-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 66185393
N-cyclopropyl-4-(2-nitroanilino)benzenesulfonamide
CID 118007792
N-cyclopropyl-2-methylsulfonyl-6-nitroaniline
CID 67431788
N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]propane-1-sulfonamide
CID 133436623
(1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene
CID 25019318

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The IUPAC name of N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide (CID 97170187) is N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide.
What is the SMILES notation for N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The canonical SMILES for N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide is O=[N+]([O-])c1cccc2c1C[C@@H](CS(=O)(=O)NC1CC1)C2.
What is the InChIKey of N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The InChIKey is HFIJITGLVIKABR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-15(17)13-3-1-2-10-6-9(7-12(10)13)8-20(18,19)14-11-4-5-11/h1-3,9,11,14H,4-8H2/t9-/m0/s1.
What are the key properties of N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[(2S)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide is sourced from PubChem (CID 97170187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).