N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide

C22H21FN4O3S — CID 15990286

IUPACN-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(F)cc3)c(NCc3ccccc3)cc21
InChIInChI=1S/C22H21FN4O3S/c1-26-20-12-18(24-14-15-6-4-3-5-7-15)19(13-21(20)27(2)22(26)28)25-31(29,30)17-10-8-16(23)9-11-17/h3-13,24-25H,14H2,1-2H3
InChIKeyDCPRGNCCVPDJHB-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.43
Rot. Bonds6

About N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide

N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide (PubChem CID 15990286) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide
PubChem CID15990286
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(F)cc3)c(NCc3ccccc3)cc21
InChIInChI=1S/C22H21FN4O3S/c1-26-20-12-18(24-14-15-6-4-3-5-7-15)19(13-21(20)27(2)22(26)28)25-31(29,30)17-10-8-16(23)9-11-17/h3-13,24-25H,14H2,1-2H3
InChIKeyDCPRGNCCVPDJHB-UHFFFAOYSA-N
XLogP3.43
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2,4-dimethylbenzenesulfonamide
CID 1253361
N-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 2979626
2,4,6-trimethyl-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 3480396
2,5-dimethyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenesulfonamide
CID 7997824
1,3-dimethyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 974153
4-Ethyl-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL)benzene-1-sulfonamide
CID 20962015
6-anilino-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazol-2-one
CID 21937728
6-anilino-3-benzyl-1H-benzimidazol-2-one
CID 21937745
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886452
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-fluorobenzenesulfonamide
CID 1249871
4-tert-butyl-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 1251510
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-5,6,7,8-tetrahydro-2-naphthalenesulfonamide
CID 2972356

Frequently Asked Questions

What is the IUPAC name of N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide (CID 15990286) is N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide is Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(F)cc3)c(NCc3ccccc3)cc21.
What is the InChIKey of N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide?
The InChIKey is DCPRGNCCVPDJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-26-20-12-18(24-14-15-6-4-3-5-7-15)19(13-21(20)27(2)22(26)28)25-31(29,30)17-10-8-16(23)9-11-17/h3-13,24-25H,14H2,1-2H3.
What are the key properties of N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide?
N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide has a molecular weight of 440.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 15990286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).