4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide

C25H43BrN2O3S — CID 70022526

IUPAC4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESCCCCCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H43BrN2O3S/c1-4-5-8-19-27(2)20-9-6-7-10-21-31-24-15-13-23(14-16-24)28(3)32(29,30)25-17-11-22(26)12-18-25/h11-12,17-18,23-24H,4-10,13-16,19-21H2,1-3H3
InChIKeyDVNYSFBAOJFYGH-UHFFFAOYSA-N
MW531.60 g/mol
LogP6.08
Rot. Bonds15

About 4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide

4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (PubChem CID 70022526) has the molecular formula C25H43BrN2O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
PubChem CID70022526
Molecular FormulaC25H43BrN2O3S
Molecular Weight531.60 g/mol
Exact Mass530.22
IUPAC Name4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESCCCCCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H43BrN2O3S/c1-4-5-8-19-27(2)20-9-6-7-10-21-31-24-15-13-23(14-16-24)28(3)32(29,30)25-17-11-22(26)12-18-25/h11-12,17-18,23-24H,4-10,13-16,19-21H2,1-3H3
InChIKeyDVNYSFBAOJFYGH-UHFFFAOYSA-N
XLogP6.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (CID 70022526) is 4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is CCCCCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The InChIKey is DVNYSFBAOJFYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43BrN2O3S/c1-4-5-8-19-27(2)20-9-6-7-10-21-31-24-15-13-23(14-16-24)28(3)32(29,30)25-17-11-22(26)12-18-25/h11-12,17-18,23-24H,4-10,13-16,19-21H2,1-3H3.
What are the key properties of 4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide has a molecular weight of 531.60 g/mol, XLogP of 6.08, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 70022526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).