3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one

C19H18ClF2N3O4S — CID 46445010

IUPAC3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)CC1
InChIInChI=1S/C19H18ClF2N3O4S/c20-14-11-13(5-6-17(14)29-18(21)22)30(27,28)24-9-7-12(8-10-24)25-16-4-2-1-3-15(16)23-19(25)26/h1-6,11-12,18H,7-10H2,(H,23,26)
InChIKeyDJPXICUTWDSIOZ-UHFFFAOYSA-N
MW457.89 g/mol
LogP3.61
Rot. Bonds5

About 3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 46445010) has the molecular formula C19H18ClF2N3O4S and a molecular weight of 457.89 g/mol. Its IUPAC name is 3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID46445010
Molecular FormulaC19H18ClF2N3O4S
Molecular Weight457.89 g/mol
Exact Mass457.07
IUPAC Name3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)CC1
InChIInChI=1S/C19H18ClF2N3O4S/c20-14-11-13(5-6-17(14)29-18(21)22)30(27,28)24-9-7-12(8-10-24)25-16-4-2-1-3-15(16)23-19(25)26/h1-6,11-12,18H,7-10H2,(H,23,26)
InChIKeyDJPXICUTWDSIOZ-UHFFFAOYSA-N
XLogP3.61
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 3812080
3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 55431748
4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 55434574
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 6735522
3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 55431722
(3R)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine
CID 115301754
3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 3678291
(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993450
3-[1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 4285765
(3R)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 102977579
1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583103
1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977546

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one (CID 46445010) is 3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)CC1.
What is the InChIKey of 3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is DJPXICUTWDSIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O4S/c20-14-11-13(5-6-17(14)29-18(21)22)30(27,28)24-9-7-12(8-10-24)25-16-4-2-1-3-15(16)23-19(25)26/h1-6,11-12,18H,7-10H2,(H,23,26).
What are the key properties of 3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 457.89 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 46445010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).