N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide

C26H41N3O3S — CID 70362253

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
SMILESCCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccc(NN)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C26H41N3O3S/c1-7-25(3,4)20-11-16-24(23(19-20)26(5,6)8-2)32-18-10-9-17-28-33(30,31)22-14-12-21(29-27)13-15-22/h11-16,19,28-29H,7-10,17-18,27H2,1-6H3
InChIKeyOYBHDWZIOQRPKV-UHFFFAOYSA-N
MW475.70 g/mol
LogP5.48
Rot. Bonds13

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide (PubChem CID 70362253) has the molecular formula C26H41N3O3S and a molecular weight of 475.70 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
PubChem CID70362253
Molecular FormulaC26H41N3O3S
Molecular Weight475.70 g/mol
Exact Mass475.29
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
SMILESCCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccc(NN)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C26H41N3O3S/c1-7-25(3,4)20-11-16-24(23(19-20)26(5,6)8-2)32-18-10-9-17-28-33(30,31)22-14-12-21(29-27)13-15-22/h11-16,19,28-29H,7-10,17-18,27H2,1-6H3
InChIKeyOYBHDWZIOQRPKV-UHFFFAOYSA-N
XLogP5.48
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide
CID 4191630
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
CID 19681035
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide
CID 19681044
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea
CID 57019678
[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]phenyl]hydrazine
CID 91743230
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate
CID 23684650

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide (CID 70362253) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide is CCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccc(NN)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide?
The InChIKey is OYBHDWZIOQRPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O3S/c1-7-25(3,4)20-11-16-24(23(19-20)26(5,6)8-2)32-18-10-9-17-28-33(30,31)22-14-12-21(29-27)13-15-22/h11-16,19,28-29H,7-10,17-18,27H2,1-6H3.
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide has a molecular weight of 475.70 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide is sourced from PubChem (CID 70362253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).