4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide

C23H39BrN2O4S — CID 22567660

IUPAC4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide
SMILESCCN(CCO)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H39BrN2O4S/c1-3-26(17-18-27)16-6-4-5-7-19-30-22-12-10-21(11-13-22)25(2)31(28,29)23-14-8-20(24)9-15-23/h8-9,14-15,21-22,27H,3-7,10-13,16-19H2,1-2H3
InChIKeyQBFURKPOEBYXJC-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.27
Rot. Bonds14

About 4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide

4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide (PubChem CID 22567660) has the molecular formula C23H39BrN2O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is 4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide
PubChem CID22567660
Molecular FormulaC23H39BrN2O4S
Molecular Weight519.55 g/mol
Exact Mass518.18
IUPAC Name4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide
SMILESCCN(CCO)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H39BrN2O4S/c1-3-26(17-18-27)16-6-4-5-7-19-30-22-12-10-21(11-13-22)25(2)31(28,29)23-14-8-20(24)9-15-23/h8-9,14-15,21-22,27H,3-7,10-13,16-19H2,1-2H3
InChIKeyQBFURKPOEBYXJC-UHFFFAOYSA-N
XLogP4.27
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide (CID 22567660) is 4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide is CCN(CCO)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide?
The InChIKey is QBFURKPOEBYXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39BrN2O4S/c1-3-26(17-18-27)16-6-4-5-7-19-30-22-12-10-21(11-13-22)25(2)31(28,29)23-14-8-20(24)9-15-23/h8-9,14-15,21-22,27H,3-7,10-13,16-19H2,1-2H3.
What are the key properties of 4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide?
4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide has a molecular weight of 519.55 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 22567660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).