N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide

C18H16N2O2S — CID 159878091

IUPACN-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)Nc2ccc(C)c3c2CC=C3C)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-4-10-16-17(11-5-13(2)18(12)16)20-23(21,22)15-8-6-14(19-3)7-9-15/h4-9,11,20H,10H2,1-2H3
InChIKeyULCKCLWCTWSFLJ-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.31
Rot. Bonds3

About N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide

N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide (PubChem CID 159878091) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide
PubChem CID159878091
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC NameN-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)Nc2ccc(C)c3c2CC=C3C)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-4-10-16-17(11-5-13(2)18(12)16)20-23(21,22)15-8-6-14(19-3)7-9-15/h4-9,11,20H,10H2,1-2H3
InChIKeyULCKCLWCTWSFLJ-UHFFFAOYSA-N
XLogP4.31
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(1,7-dimethyl-3H-inden-4-yl)benzenesulfonamide
CID 160556057
N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide
CID 161335777
N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide
CID 156676151
N-(3-fluoro-2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 169372704
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
4-[(2,5-dimethylphenyl)sulfamoyl]benzamide
CID 27187010
N-(4-fluoro-2-methylphenyl)-4-hydrazinylbenzenesulfonamide
CID 43455060
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-(3-amino-2,4-dimethylphenyl)-3,5-dichlorobenzenesulfonamide
CID 60971852
4-chloro-N-(4-hydroxy-2-methylphenyl)benzenesulfonamide
CID 3315949
N-(4-amino-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 16774316
4-chloro-N-(4-chloro-2,6-dimethylphenyl)benzenesulfonamide
CID 4600723

Frequently Asked Questions

What is the IUPAC name of N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide?
The IUPAC name of N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide (CID 159878091) is N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide.
What is the SMILES notation for N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide?
The canonical SMILES for N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide is [C-]#[N+]c1ccc(S(=O)(=O)Nc2ccc(C)c3c2CC=C3C)cc1.
What is the InChIKey of N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide?
The InChIKey is ULCKCLWCTWSFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-4-10-16-17(11-5-13(2)18(12)16)20-23(21,22)15-8-6-14(19-3)7-9-15/h4-9,11,20H,10H2,1-2H3.
What are the key properties of N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide?
N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide has a molecular weight of 324.41 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide is sourced from PubChem (CID 159878091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).