2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide

C21H25F2N3O2S2 — CID 46097915

IUPAC2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(F)cc1F)n2C(C)C
InChIInChI=1S/C21H25F2N3O2S2/c1-5-25(6-2)30(27,28)17-9-10-20-19(12-17)24-21(26(20)14(3)4)29-13-15-7-8-16(22)11-18(15)23/h7-12,14H,5-6,13H2,1-4H3
InChIKeyVPNIRTYMMOOXMP-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.22
Rot. Bonds8

About 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide

2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide (PubChem CID 46097915) has the molecular formula C21H25F2N3O2S2 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
PubChem CID46097915
Molecular FormulaC21H25F2N3O2S2
Molecular Weight453.58 g/mol
Exact Mass453.14
IUPAC Name2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(F)cc1F)n2C(C)C
InChIInChI=1S/C21H25F2N3O2S2/c1-5-25(6-2)30(27,28)17-9-10-20-19(12-17)24-21(26(20)14(3)4)29-13-15-7-8-16(22)11-18(15)23/h7-12,14H,5-6,13H2,1-4H3
InChIKeyVPNIRTYMMOOXMP-UHFFFAOYSA-N
XLogP5.22
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-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

Related Compounds

2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097946
N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097942
2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097856
N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097978
N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097905
N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 92818786
2-methylsulfanyl-5-methylsulfonyl-1-propan-2-ylbenzimidazole
CID 4190977
N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 98394549
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 55989065
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide (CID 46097915) is 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(F)cc1F)n2C(C)C.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
The InChIKey is VPNIRTYMMOOXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2S2/c1-5-25(6-2)30(27,28)17-9-10-20-19(12-17)24-21(26(20)14(3)4)29-13-15-7-8-16(22)11-18(15)23/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide has a molecular weight of 453.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 46097915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).