N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide

C18H19N3O5S — CID 51347009

IUPACN-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H19N3O5S/c1-12-4-7-14(8-5-12)27(24,25)20-19-16-11-18(2,3)26-17-9-6-13(21(22)23)10-15(16)17/h4-10,20H,11H2,1-3H3/b19-16+
InChIKeyRJAACRNKBHMRGF-KNTRCKAVSA-N
MW389.43 g/mol
LogP3.15
Rot. Bonds4

About N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide

N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide (PubChem CID 51347009) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide
PubChem CID51347009
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H19N3O5S/c1-12-4-7-14(8-5-12)27(24,25)20-19-16-11-18(2,3)26-17-9-6-13(21(22)23)10-15(16)17/h4-10,20H,11H2,1-3H3/b19-16+
InChIKeyRJAACRNKBHMRGF-KNTRCKAVSA-N
XLogP3.15
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide (CID 51347009) is N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide?
The InChIKey is RJAACRNKBHMRGF-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-12-4-7-14(8-5-12)27(24,25)20-19-16-11-18(2,3)26-17-9-6-13(21(22)23)10-15(16)17/h4-10,20H,11H2,1-3H3/b19-16+.
What are the key properties of N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide?
N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 51347009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).