N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C22H27FN4O3S — CID 39886452

IUPACN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C22H27FN4O3S/c1-25-20-8-7-19(13-21(20)26(2)22(25)28)31(29,30)24-14-16-9-11-27(12-10-16)15-17-3-5-18(23)6-4-17/h3-8,13,16,24H,9-12,14-15H2,1-2H3
InChIKeyPYBJWQWRGHLQAE-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.21
Rot. Bonds6

About N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 39886452) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID39886452
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C22H27FN4O3S/c1-25-20-8-7-19(13-21(20)26(2)22(25)28)31(29,30)24-14-16-9-11-27(12-10-16)15-17-3-5-18(23)6-4-17/h3-8,13,16,24H,9-12,14-15H2,1-2H3
InChIKeyPYBJWQWRGHLQAE-UHFFFAOYSA-N
XLogP2.21
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 39886452) is N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)ccc21.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is PYBJWQWRGHLQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-25-20-8-7-19(13-21(20)26(2)22(25)28)31(29,30)24-14-16-9-11-27(12-10-16)15-17-3-5-18(23)6-4-17/h3-8,13,16,24H,9-12,14-15H2,1-2H3.
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 446.55 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 39886452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).