N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

C22H26N2O5S — CID 53483999

IUPACN-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N2O5S/c1-16(2)14-23(30(27,28)20-8-6-19(7-9-20)24(25)26)15-17-5-10-21-18(13-17)11-12-22(3,4)29-21/h5-13,16H,14-15H2,1-4H3
InChIKeyXCTZRRRVHUREGM-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.63
Rot. Bonds7

About N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 53483999) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
PubChem CID53483999
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N2O5S/c1-16(2)14-23(30(27,28)20-8-6-19(7-9-20)24(25)26)15-17-5-10-21-18(13-17)11-12-22(3,4)29-21/h5-13,16H,14-15H2,1-4H3
InChIKeyXCTZRRRVHUREGM-UHFFFAOYSA-N
XLogP4.63
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,2-dimethylchromen-6-yl)methyl]-3,5-dimethyl-N-phenylbenzenesulfonamide
CID 53472867
N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 54575619
N-[(2,2-dimethylchromen-6-yl)methyl]-3-methoxy-N-phenylbenzenesulfonamide
CID 137642034
N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 56675807
N-[(2,2-dimethylchromen-6-yl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 70688533
N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide
CID 56682564
N-[(2,2-dimethylchromen-6-yl)methyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 70686427
N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylbenzenesulfonamide
CID 70686428
N-[(2,2-dimethylchromen-6-yl)methyl]-4-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 70694769
N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
CID 70694770
N-[(2,2-dimethylchromen-6-yl)methyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 70694771
N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 137643049

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (CID 53483999) is N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is XCTZRRRVHUREGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16(2)14-23(30(27,28)20-8-6-19(7-9-20)24(25)26)15-17-5-10-21-18(13-17)11-12-22(3,4)29-21/h5-13,16H,14-15H2,1-4H3.
What are the key properties of N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 53483999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).