N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide

C22H24N2O3S — CID 161335777

IUPACN-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide
SMILES[C-]#[N+]c1cc(S(=O)(=O)Nc2ccc(C)c3c2CC=C3C)ccc1CCCOC
InChIInChI=1S/C22H24N2O3S/c1-15-7-11-19-20(12-8-16(2)22(15)19)24-28(25,26)18-10-9-17(6-5-13-27-4)21(14-18)23-3/h7-10,12,14,24H,5-6,11,13H2,1-2,4H3
InChIKeyQYOIXHMMBFJAFK-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.89
Rot. Bonds7

About N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide

N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide (PubChem CID 161335777) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide
PubChem CID161335777
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC NameN-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide
SMILES[C-]#[N+]c1cc(S(=O)(=O)Nc2ccc(C)c3c2CC=C3C)ccc1CCCOC
InChIInChI=1S/C22H24N2O3S/c1-15-7-11-19-20(12-8-16(2)22(15)19)24-28(25,26)18-10-9-17(6-5-13-27-4)21(14-18)23-3/h7-10,12,14,24H,5-6,11,13H2,1-2,4H3
InChIKeyQYOIXHMMBFJAFK-UHFFFAOYSA-N
XLogP4.89
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,7-dimethyl-3H-inden-4-yl)-4-isocyanobenzenesulfonamide
CID 159878091
3-amino-N-(1,7-dimethyl-3H-inden-4-yl)benzenesulfonamide
CID 160556057
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
N-(4-amino-2-methoxyphenyl)-3,4-dimethylbenzenesulfonamide
CID 28941385
5-[(2-methoxyphenyl)sulfamoyl]-N-(3-methoxypropyl)-2-methylbenzamide
CID 4781193
3-amino-4-ethyl-N-(3-methoxypropyl)benzenesulfonamide
CID 43258870
4-(aminomethyl)-N-(2-methoxyethyl)-3-methylbenzenesulfonamide
CID 106919075
2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate
CID 17339028
N-(4-methoxy-2-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 22202548
4-(2-methoxyethoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 30867520
N-[2-(chloromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 65030743
4-[(2,6-dimethylphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 109059730

Frequently Asked Questions

What is the IUPAC name of N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide (CID 161335777) is N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide is [C-]#[N+]c1cc(S(=O)(=O)Nc2ccc(C)c3c2CC=C3C)ccc1CCCOC.
What is the InChIKey of N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is QYOIXHMMBFJAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-15-7-11-19-20(12-8-16(2)22(15)19)24-28(25,26)18-10-9-17(6-5-13-27-4)21(14-18)23-3/h7-10,12,14,24H,5-6,11,13H2,1-2,4H3.
What are the key properties of N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide?
N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 396.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7-dimethyl-3H-inden-4-yl)-3-isocyano-4-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 161335777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).