N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide

C27H38N4O2S — CID 166031535

IUPACN-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide
SMILESCCCCCCCCSc1ccc2nn(-c3ccc(NC(=O)CCCCCC)cc3O)nc2c1
InChIInChI=1S/C27H38N4O2S/c1-3-5-7-9-10-12-18-34-22-15-16-23-24(20-22)30-31(29-23)25-17-14-21(19-26(25)32)28-27(33)13-11-8-6-4-2/h14-17,19-20,32H,3-13,18H2,1-2H3,(H,28,33)
InChIKeyBCOIZOBFAGLKOT-UHFFFAOYSA-N
MW482.69 g/mol
LogP7.49
Rot. Bonds15

About N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide

N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide (PubChem CID 166031535) has the molecular formula C27H38N4O2S and a molecular weight of 482.69 g/mol. Its IUPAC name is N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide
PubChem CID166031535
Molecular FormulaC27H38N4O2S
Molecular Weight482.69 g/mol
Exact Mass482.27
IUPAC NameN-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide
SMILESCCCCCCCCSc1ccc2nn(-c3ccc(NC(=O)CCCCCC)cc3O)nc2c1
InChIInChI=1S/C27H38N4O2S/c1-3-5-7-9-10-12-18-34-22-15-16-23-24(20-22)30-31(29-23)25-17-14-21(19-26(25)32)28-27(33)13-11-8-6-4-2/h14-17,19-20,32H,3-13,18H2,1-2H3,(H,28,33)
InChIKeyBCOIZOBFAGLKOT-UHFFFAOYSA-N
XLogP7.49
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide
CID 166031603
N-(2-phenylbenzotriazol-5-yl)pentanamide
CID 17219676
N-[2-(4-ethylphenyl)benzotriazol-5-yl]pentanamide
CID 17219836
[6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate
CID 171768648
N-(4-hydroxy-3-methylphenyl)tetradecanamide
CID 91054297
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(3-fluoro-4-hydroxyphenyl)decanamide
CID 65426538
N-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl]-2,2-dimethylbutanamide
CID 166031560
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
N-(3-butyl-4-hydroxyphenyl)tetradecanamide
CID 142641305
N-(5-pyridin-4-ylsulfanylpentyl)decanamide
CID 15295254
1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 139798230

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide?
The IUPAC name of N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide (CID 166031535) is N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide.
What is the SMILES notation for N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide?
The canonical SMILES for N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide is CCCCCCCCSc1ccc2nn(-c3ccc(NC(=O)CCCCCC)cc3O)nc2c1.
What is the InChIKey of N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide?
The InChIKey is BCOIZOBFAGLKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2S/c1-3-5-7-9-10-12-18-34-22-15-16-23-24(20-22)30-31(29-23)25-17-14-21(19-26(25)32)28-27(33)13-11-8-6-4-2/h14-17,19-20,32H,3-13,18H2,1-2H3,(H,28,33).
What are the key properties of N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide?
N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide has a molecular weight of 482.69 g/mol, XLogP of 7.49, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide is sourced from PubChem (CID 166031535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).