(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide

C16H10BrNO3S — CID 6508042

IUPAC(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide
SMILESO=C1C=C/C(=N\S(=O)(=O)c2ccc3ccccc3c2)C=C1Br
InChIInChI=1S/C16H10BrNO3S/c17-15-10-13(6-8-16(15)19)18-22(20,21)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H/b18-13+
InChIKeyHYLBFUABCAYBAC-QGOAFFKASA-N
MW376.23 g/mol
LogP3.39
Rot. Bonds2

About (NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide

(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide (PubChem CID 6508042) has the molecular formula C16H10BrNO3S and a molecular weight of 376.23 g/mol. Its IUPAC name is (NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide.

Molecular Properties

Compound Name(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide
PubChem CID6508042
Molecular FormulaC16H10BrNO3S
Molecular Weight376.23 g/mol
Exact Mass374.96
IUPAC Name(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide
SMILESO=C1C=C/C(=N\S(=O)(=O)c2ccc3ccccc3c2)C=C1Br
InChIInChI=1S/C16H10BrNO3S/c17-15-10-13(6-8-16(15)19)18-22(20,21)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H/b18-13+
InChIKeyHYLBFUABCAYBAC-QGOAFFKASA-N
XLogP3.39
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide?
The IUPAC name of (NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide (CID 6508042) is (NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide.
What is the SMILES notation for (NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide?
The canonical SMILES for (NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide is O=C1C=C/C(=N\S(=O)(=O)c2ccc3ccccc3c2)C=C1Br.
What is the InChIKey of (NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide?
The InChIKey is HYLBFUABCAYBAC-QGOAFFKASA-N. The full InChI is InChI=1S/C16H10BrNO3S/c17-15-10-13(6-8-16(15)19)18-22(20,21)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H/b18-13+.
What are the key properties of (NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide?
(NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide has a molecular weight of 376.23 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-2-sulfonamide is sourced from PubChem (CID 6508042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).