3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

C23H23N3O3S — CID 135595779

IUPAC3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C23H23N3O3S/c27-22-13-12-17-7-3-4-10-20(17)21(22)16-25-18-8-6-9-19(15-18)30(28,29)26-23-11-2-1-5-14-24-23/h3-4,6-10,12-13,15-16,27H,1-2,5,11,14H2,(H,24,26)/b25-16+
InChIKeyBGROOFNHWABFQO-PCLIKHOPSA-N
MW421.52 g/mol
LogP4.55
Rot. Bonds4

About 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 135595779) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID135595779
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C23H23N3O3S/c27-22-13-12-17-7-3-4-10-20(17)21(22)16-25-18-8-6-9-19(15-18)30(28,29)26-23-11-2-1-5-14-24-23/h3-4,6-10,12-13,15-16,27H,1-2,5,11,14H2,(H,24,26)/b25-16+
InChIKeyBGROOFNHWABFQO-PCLIKHOPSA-N
XLogP4.55
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 135828634
1-[(3-piperidin-1-ylsulfonylphenyl)iminomethyl]naphthalen-2-ol
CID 135595207
N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 4275545
1-[(3,4-dihydro-2H-pyrrol-5-ylhydrazinylidene)methyl]naphthalen-2-ol
CID 2322941
1-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]ethanone
CID 540985
N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]-N-methylmethanesulfonamide
CID 137151299
4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 1157126
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
2-naphthalen-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 26267039
1-[(3,5-dichloro-4-hydroxyphenyl)iminomethyl]naphthalen-2-ol
CID 630306
1-[(4-pyrrolidin-1-ylsulfonylphenyl)iminomethyl]naphthalen-2-ol
CID 5178626
3-(1H-indol-3-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 26856264

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 135595779) is 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is O=S(=O)(NC1=NCCCCC1)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is BGROOFNHWABFQO-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H23N3O3S/c27-22-13-12-17-7-3-4-10-20(17)21(22)16-25-18-8-6-9-19(15-18)30(28,29)26-23-11-2-1-5-14-24-23/h3-4,6-10,12-13,15-16,27H,1-2,5,11,14H2,(H,24,26)/b25-16+.
What are the key properties of 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 421.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 135595779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).