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

C24H22N2O5S — CID 56682564

IUPACN-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide
SMILESCC1(C)C=Cc2cc(CN(c3ccccc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2O1
InChIInChI=1S/C24H22N2O5S/c1-24(2)15-14-19-16-18(8-13-23(19)31-24)17-25(20-6-4-3-5-7-20)32(29,30)22-11-9-21(10-12-22)26(27)28/h3-16H,17H2,1-2H3
InChIKeyPQBZWKNGVRLLPK-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.17
Rot. Bonds6

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

N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide (PubChem CID 56682564) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide
PubChem CID56682564
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC NameN-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide
SMILESCC1(C)C=Cc2cc(CN(c3ccccc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2O1
InChIInChI=1S/C24H22N2O5S/c1-24(2)15-14-19-16-18(8-13-23(19)31-24)17-25(20-6-4-3-5-7-20)32(29,30)22-11-9-21(10-12-22)26(27)28/h3-16H,17H2,1-2H3
InChIKeyPQBZWKNGVRLLPK-UHFFFAOYSA-N
XLogP5.17
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.17
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-phenylbenzenesulfonamide?
The IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide (CID 56682564) is N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide is CC1(C)C=Cc2cc(CN(c3ccccc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2O1.
What is the InChIKey of N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide?
The InChIKey is PQBZWKNGVRLLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-24(2)15-14-19-16-18(8-13-23(19)31-24)17-25(20-6-4-3-5-7-20)32(29,30)22-11-9-21(10-12-22)26(27)28/h3-16H,17H2,1-2H3.
What are the key properties of N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide?
N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 5.17, 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-phenylbenzenesulfonamide is sourced from PubChem (CID 56682564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).