N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide

C25H24N2O6S — CID 56665651

IUPACN-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide
SMILESCOc1c(CN(c2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H24N2O6S/c1-25(2)16-15-18-9-10-19(23(32-3)24(18)33-25)17-26(20-7-5-4-6-8-20)34(30,31)22-13-11-21(12-14-22)27(28)29/h4-16H,17H2,1-3H3
InChIKeyNWCVQUUFCSEPNI-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.18
Rot. Bonds7

About N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide

N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide (PubChem CID 56665651) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide
PubChem CID56665651
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC NameN-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide
SMILESCOc1c(CN(c2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H24N2O6S/c1-25(2)16-15-18-9-10-19(23(32-3)24(18)33-25)17-26(20-7-5-4-6-8-20)34(30,31)22-13-11-21(12-14-22)27(28)29/h4-16H,17H2,1-3H3
InChIKeyNWCVQUUFCSEPNI-UHFFFAOYSA-N
XLogP5.18
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide (CID 56665651) is N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide is COc1c(CN(c2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc2c1OC(C)(C)C=C2.
What is the InChIKey of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide?
The InChIKey is NWCVQUUFCSEPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-25(2)16-15-18-9-10-19(23(32-3)24(18)33-25)17-26(20-7-5-4-6-8-20)34(30,31)22-13-11-21(12-14-22)27(28)29/h4-16H,17H2,1-3H3.
What are the key properties of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide?
N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide has a molecular weight of 480.54 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 56665651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).