N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide

C18H14N2O4S — CID 141181575

IUPACN-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN([C@@H]1C=Cc2ccccc21)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O4S/c1-2-13-19(16-12-11-14-7-3-4-8-15(14)16)25(23,24)18-10-6-5-9-17(18)20(21)22/h1,3-12,16H,13H2/t16-/m1/s1
InChIKeyBFMJSNQYZYGVMS-MRXNPFEDSA-N
MW354.39 g/mol
LogP2.99
Rot. Bonds5

About N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide

N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 141181575) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide
PubChem CID141181575
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC NameN-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN([C@@H]1C=Cc2ccccc21)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O4S/c1-2-13-19(16-12-11-14-7-3-4-8-15(14)16)25(23,24)18-10-6-5-9-17(18)20(21)22/h1,3-12,16H,13H2/t16-/m1/s1
InChIKeyBFMJSNQYZYGVMS-MRXNPFEDSA-N
XLogP2.99
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 55913300
2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 16757129
N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide
CID 123775397
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
CID 10665934
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide
CID 11429627
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
CID 174859724
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide (CID 141181575) is N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide is C#CCN([C@@H]1C=Cc2ccccc21)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is BFMJSNQYZYGVMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-2-13-19(16-12-11-14-7-3-4-8-15(14)16)25(23,24)18-10-6-5-9-17(18)20(21)22/h1,3-12,16H,13H2/t16-/m1/s1.
What are the key properties of N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide?
N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 354.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 141181575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).