4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide

C17H13BrN2O3S — CID 135675629

IUPAC4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1c(O)ccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-19-11-16-15-4-2-1-3-12(15)5-10-17(16)21/h1-11,20-21H/b19-11+
InChIKeyJPQWVUXJMLTVLY-YBFXNURJSA-N
MW405.27 g/mol
LogP3.62
Rot. Bonds4

About 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide

4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide (PubChem CID 135675629) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
PubChem CID135675629
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Name4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1c(O)ccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-19-11-16-15-4-2-1-3-12(15)5-10-17(16)21/h1-11,20-21H/b19-11+
InChIKeyJPQWVUXJMLTVLY-YBFXNURJSA-N
XLogP3.62
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromoanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 136663445
4-bromo-2-hydroxy-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 136759632
4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2643270
4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135752191
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
4-chloro-N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]benzenesulfonamide
CID 136697043
4-chloro-N-[(E)-(1-hydroxynaphthalen-2-yl)methylideneamino]benzenesulfonamide
CID 135647860
2-(benzenesulfonamido)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 136678607
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
4-ethoxy-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 110516688
1-[(E)-[(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 172929941

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide (CID 135675629) is 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide is O=S(=O)(N/N=C/c1c(O)ccc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide?
The InChIKey is JPQWVUXJMLTVLY-YBFXNURJSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-19-11-16-15-4-2-1-3-12(15)5-10-17(16)21/h1-11,20-21H/b19-11+.
What are the key properties of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide?
4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide has a molecular weight of 405.27 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135675629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).