N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide

C26H42N2O3S — CID 123505356

IUPACN-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide
SMILESCC1=CCC(COCCNC(C)C(C)NS(=O)(=O)c2c(C(C)C)cccc2C(C)C)=CC1
InChIInChI=1S/C26H42N2O3S/c1-18(2)24-9-8-10-25(19(3)4)26(24)32(29,30)28-22(7)21(6)27-15-16-31-17-23-13-11-20(5)12-14-23/h8-11,14,18-19,21-22,27-28H,12-13,15-17H2,1-7H3
InChIKeyYFMYVTFQBVRPEM-UHFFFAOYSA-N
MW462.70 g/mol
LogP5.26
Rot. Bonds12

About N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide

N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide (PubChem CID 123505356) has the molecular formula C26H42N2O3S and a molecular weight of 462.70 g/mol. Its IUPAC name is N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide
PubChem CID123505356
Molecular FormulaC26H42N2O3S
Molecular Weight462.70 g/mol
Exact Mass462.29
IUPAC NameN-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide
SMILESCC1=CCC(COCCNC(C)C(C)NS(=O)(=O)c2c(C(C)C)cccc2C(C)C)=CC1
InChIInChI=1S/C26H42N2O3S/c1-18(2)24-9-8-10-25(19(3)4)26(24)32(29,30)28-22(7)21(6)27-15-16-31-17-23-13-11-20(5)12-14-23/h8-11,14,18-19,21-22,27-28H,12-13,15-17H2,1-7H3
InChIKeyYFMYVTFQBVRPEM-UHFFFAOYSA-N
XLogP5.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 55.26
H-Bond Donors ≤ 52
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 N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)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 N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide (CID 123505356) is N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide is CC1=CCC(COCCNC(C)C(C)NS(=O)(=O)c2c(C(C)C)cccc2C(C)C)=CC1.
What is the InChIKey of N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide?
The InChIKey is YFMYVTFQBVRPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3S/c1-18(2)24-9-8-10-25(19(3)4)26(24)32(29,30)28-22(7)21(6)27-15-16-31-17-23-13-11-20(5)12-14-23/h8-11,14,18-19,21-22,27-28H,12-13,15-17H2,1-7H3.
What are the key properties of N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide?
N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide has a molecular weight of 462.70 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]butan-2-yl]-2,6-di(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 123505356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).