N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide

C20H23N3O3S — CID 135822119

IUPACN-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc3c4c(c2O)CCCN4CCC3)cc1
InChIInChI=1S/C20H23N3O3S/c1-14-6-8-17(9-7-14)27(25,26)22-21-13-16-12-15-4-2-10-23-11-3-5-18(19(15)23)20(16)24/h6-9,12-13,22,24H,2-5,10-11H2,1H3/b21-13+
InChIKeyDJQRRPNEMHROLM-FYJGNVAPSA-N
MW385.49 g/mol
LogP2.71
Rot. Bonds4

About N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 135822119) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID135822119
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc3c4c(c2O)CCCN4CCC3)cc1
InChIInChI=1S/C20H23N3O3S/c1-14-6-8-17(9-7-14)27(25,26)22-21-13-16-12-15-4-2-10-23-11-3-5-18(19(15)23)20(16)24/h6-9,12-13,22,24H,2-5,10-11H2,1H3/b21-13+
InChIKeyDJQRRPNEMHROLM-FYJGNVAPSA-N
XLogP2.71
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea
CID 137119435
2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide
CID 136717930
4-methyl-N-[(E)-5,6,7,8-tetrahydronaphthalen-2-ylmethylideneamino]benzenesulfonamide
CID 164667639
7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
CID 136677874
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135541690
N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 135473333
N-[(2-fluoro-4-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 174212459
2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073392
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073398
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135615203
4-chloro-N-[(E)-(2,4-dimethylphenyl)methylideneamino]benzenesulfonamide
CID 6898223

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide (CID 135822119) is N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2cc3c4c(c2O)CCCN4CCC3)cc1.
What is the InChIKey of N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is DJQRRPNEMHROLM-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-14-6-8-17(9-7-14)27(25,26)22-21-13-16-12-15-4-2-10-23-11-3-5-18(19(15)23)20(16)24/h6-9,12-13,22,24H,2-5,10-11H2,1H3/b21-13+.
What are the key properties of N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135822119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).