N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide

C24H30FN3O3S2 — CID 46097978

IUPACN,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(F)cc1C)n2CC1CCCO1
InChIInChI=1S/C24H30FN3O3S2/c1-4-27(5-2)33(29,30)21-10-11-23-22(14-21)26-24(28(23)15-20-7-6-12-31-20)32-16-18-8-9-19(25)13-17(18)3/h8-11,13-14,20H,4-7,12,15-16H2,1-3H3
InChIKeyAEAFNZNPUXYWMC-UHFFFAOYSA-N
MW491.65 g/mol
LogP4.99
Rot. Bonds9

About N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide

N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide (PubChem CID 46097978) has the molecular formula C24H30FN3O3S2 and a molecular weight of 491.65 g/mol. Its IUPAC name is N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
PubChem CID46097978
Molecular FormulaC24H30FN3O3S2
Molecular Weight491.65 g/mol
Exact Mass491.17
IUPAC NameN,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(F)cc1C)n2CC1CCCO1
InChIInChI=1S/C24H30FN3O3S2/c1-4-27(5-2)33(29,30)21-10-11-23-22(14-21)26-24(28(23)15-20-7-6-12-31-20)32-16-18-8-9-19(25)13-17(18)3/h8-11,13-14,20H,4-7,12,15-16H2,1-3H3
InChIKeyAEAFNZNPUXYWMC-UHFFFAOYSA-N
XLogP4.99
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide 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,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide (CID 46097978) is N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(F)cc1C)n2CC1CCCO1.
What is the InChIKey of N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide?
The InChIKey is AEAFNZNPUXYWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S2/c1-4-27(5-2)33(29,30)21-10-11-23-22(14-21)26-24(28(23)15-20-7-6-12-31-20)32-16-18-8-9-19(25)13-17(18)3/h8-11,13-14,20H,4-7,12,15-16H2,1-3H3.
What are the key properties of N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide?
N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide has a molecular weight of 491.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 46097978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).