N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide

C28H43NO5S — CID 19681035

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
SMILESCCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2cc(OC)ccc2OC)c(C(C)(C)CC)c1
InChIInChI=1S/C28H43NO5S/c1-9-27(3,4)21-13-15-24(23(19-21)28(5,6)10-2)34-18-12-11-17-29-35(30,31)26-20-22(32-7)14-16-25(26)33-8/h13-16,19-20,29H,9-12,17-18H2,1-8H3
InChIKeyJOXGYAHYRDDSGI-UHFFFAOYSA-N
MW505.72 g/mol
LogP6.22
Rot. Bonds14

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 19681035) has the molecular formula C28H43NO5S and a molecular weight of 505.72 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID19681035
Molecular FormulaC28H43NO5S
Molecular Weight505.72 g/mol
Exact Mass505.29
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
SMILESCCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2cc(OC)ccc2OC)c(C(C)(C)CC)c1
InChIInChI=1S/C28H43NO5S/c1-9-27(3,4)21-13-15-24(23(19-21)28(5,6)10-2)34-18-12-11-17-29-35(30,31)26-20-22(32-7)14-16-25(26)33-8/h13-16,19-20,29H,9-12,17-18H2,1-8H3
InChIKeyJOXGYAHYRDDSGI-UHFFFAOYSA-N
XLogP6.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitrobenzenesulfonamide
CID 19681044
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
CID 70362253
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
2,5-dimethoxy-N-octylbenzenesulfonamide
CID 19681340
N-heptyl-2,5-dimethoxybenzenesulfonamide
CID 19681274
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
2,5-dimethoxy-N-(3-propoxypropyl)benzenesulfonamide
CID 4987407
2,5-dimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 26943488
2,5-dimethoxy-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 46633637
5-tert-butyl-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 110757529
2,5-dimethoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721113

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide (CID 19681035) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide is CCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2cc(OC)ccc2OC)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is JOXGYAHYRDDSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO5S/c1-9-27(3,4)21-13-15-24(23(19-21)28(5,6)10-2)34-18-12-11-17-29-35(30,31)26-20-22(32-7)14-16-25(26)33-8/h13-16,19-20,29H,9-12,17-18H2,1-8H3.
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 505.72 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 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]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 19681035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).