N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide

C21H24N2O5S — CID 56675807

IUPACN-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5S/c1-15(2)22(29(26,27)19-8-6-18(7-9-19)23(24)25)14-16-5-10-20-17(13-16)11-12-21(3,4)28-20/h5-13,15H,14H2,1-4H3
InChIKeyHTPWAHXJMLJDCQ-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.38
Rot. Bonds6

About N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide

N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 56675807) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID56675807
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5S/c1-15(2)22(29(26,27)19-8-6-18(7-9-19)23(24)25)14-16-5-10-20-17(13-16)11-12-21(3,4)28-20/h5-13,15H,14H2,1-4H3
InChIKeyHTPWAHXJMLJDCQ-UHFFFAOYSA-N
XLogP4.38
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide (CID 56675807) is N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)N(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]-4-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is HTPWAHXJMLJDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15(2)22(29(26,27)19-8-6-18(7-9-19)23(24)25)14-16-5-10-20-17(13-16)11-12-21(3,4)28-20/h5-13,15H,14H2,1-4H3.
What are the key properties of N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide?
N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 4.38, 6 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]-4-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 56675807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).