1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole

C20H25N3O3S — CID 71671436

IUPAC1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole
SMILESCCCCCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIInChI=1S/C20H25N3O3S/c1-3-4-5-6-9-14-26-20-13-12-17(15-16(20)2)27(24,25)23-19-11-8-7-10-18(19)21-22-23/h7-8,10-13,15H,3-6,9,14H2,1-2H3
InChIKeyGLOYARVYCIAISW-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.33
Rot. Bonds9

About 1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole

1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole (PubChem CID 71671436) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole
PubChem CID71671436
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole
SMILESCCCCCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIInChI=1S/C20H25N3O3S/c1-3-4-5-6-9-14-26-20-13-12-17(15-16(20)2)27(24,25)23-19-11-8-7-10-18(19)21-22-23/h7-8,10-13,15H,3-6,9,14H2,1-2H3
InChIKeyGLOYARVYCIAISW-UHFFFAOYSA-N
XLogP4.33
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole
CID 25252483
1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole
CID 35201738
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole
CID 934686
1-(4-butoxy-3-methylphenyl)sulfonyl-2-phenyl-4,5-dihydroimidazole
CID 35203154
1-pentylsulfonylbenzotriazole
CID 69167737
1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole
CID 2147477
1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole
CID 1243533
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 100671557
4-butoxy-3-methylbenzenesulfonamide
CID 43164510
4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene
CID 23437445

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole (CID 71671436) is 1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole is CCCCCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C.
What is the InChIKey of 1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole?
The InChIKey is GLOYARVYCIAISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-4-5-6-9-14-26-20-13-12-17(15-16(20)2)27(24,25)23-19-11-8-7-10-18(19)21-22-23/h7-8,10-13,15H,3-6,9,14H2,1-2H3.
What are the key properties of 1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole?
1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole has a molecular weight of 387.51 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 71671436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).