2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide

C23H37BrN2O3S — CID 20760574

IUPAC2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C23H37BrN2O3S/c1-4-17-25(2)18-9-5-6-10-19-29-21-15-13-20(14-16-21)26(3)30(27,28)23-12-8-7-11-22(23)24/h4,7-8,11-12,20-21H,1,5-6,9-10,13-19H2,2-3H3
InChIKeyCBEAWBZTTIPUTR-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.08
Rot. Bonds13

About 2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide

2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (PubChem CID 20760574) has the molecular formula C23H37BrN2O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
PubChem CID20760574
Molecular FormulaC23H37BrN2O3S
Molecular Weight501.53 g/mol
Exact Mass500.17
IUPAC Name2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C23H37BrN2O3S/c1-4-17-25(2)18-9-5-6-10-19-29-21-15-13-20(14-16-21)26(3)30(27,28)23-12-8-7-11-22(23)24/h4,7-8,11-12,20-21H,1,5-6,9-10,13-19H2,2-3H3
InChIKeyCBEAWBZTTIPUTR-UHFFFAOYSA-N
XLogP5.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (CID 20760574) is 2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The InChIKey is CBEAWBZTTIPUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrN2O3S/c1-4-17-25(2)18-9-5-6-10-19-29-21-15-13-20(14-16-21)26(3)30(27,28)23-12-8-7-11-22(23)24/h4,7-8,11-12,20-21H,1,5-6,9-10,13-19H2,2-3H3.
What are the key properties of 2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide has a molecular weight of 501.53 g/mol, XLogP of 5.08, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 20760574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).