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

C23H37BrN2O3S — CID 20760578

IUPAC3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C23H37BrN2O3S/c1-4-16-25(2)17-7-5-6-8-18-29-22-14-12-21(13-15-22)26(3)30(27,28)23-11-9-10-20(24)19-23/h4,9-11,19,21-22H,1,5-8,12-18H2,2-3H3
InChIKeyNRGSCYVKMXXRIC-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.08
Rot. Bonds13

About 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide

3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (PubChem CID 20760578) has the molecular formula C23H37BrN2O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
PubChem CID20760578
Molecular FormulaC23H37BrN2O3S
Molecular Weight501.53 g/mol
Exact Mass500.17
IUPAC Name3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C23H37BrN2O3S/c1-4-16-25(2)17-7-5-6-8-18-29-22-14-12-21(13-15-22)26(3)30(27,28)23-11-9-10-20(24)19-23/h4,9-11,19,21-22H,1,5-8,12-18H2,2-3H3
InChIKeyNRGSCYVKMXXRIC-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'}

Analyze 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (CID 20760578) is 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The InChIKey is NRGSCYVKMXXRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrN2O3S/c1-4-16-25(2)17-7-5-6-8-18-29-22-14-12-21(13-15-22)26(3)30(27,28)23-11-9-10-20(24)19-23/h4,9-11,19,21-22H,1,5-8,12-18H2,2-3H3.
What are the key properties of 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
3-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 3-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 20760578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).