N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide

C21H16N2O4S2 — CID 1184135

IUPACN-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
SMILESCOc1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIInChI=1S/C21H16N2O4S2/c1-27-19-10-5-4-9-16(19)22-18-13-17(14-7-2-3-8-15(14)21(18)24)23-29(25,26)20-11-6-12-28-20/h2-13,22H,1H3
InChIKeyMGPPTKVZQFSETJ-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.13
Rot. Bonds5

About N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide

N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide (PubChem CID 1184135) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
PubChem CID1184135
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC NameN-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
SMILESCOc1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIInChI=1S/C21H16N2O4S2/c1-27-19-10-5-4-9-16(19)22-18-13-17(14-7-2-3-8-15(14)21(18)24)23-29(25,26)20-11-6-12-28-20/h2-13,22H,1H3
InChIKeyMGPPTKVZQFSETJ-UHFFFAOYSA-N
XLogP4.13
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide (CID 1184135) is N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide is COc1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O.
What is the InChIKey of N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
The InChIKey is MGPPTKVZQFSETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-27-19-10-5-4-9-16(19)22-18-13-17(14-7-2-3-8-15(14)21(18)24)23-29(25,26)20-11-6-12-28-20/h2-13,22H,1H3.
What are the key properties of N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide has a molecular weight of 424.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 1184135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).