4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide

C22H26FN3O4S — CID 55900156

IUPAC4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C22H26FN3O4S/c23-20-8-7-18(13-21(20)31(28,29)26-10-1-2-11-26)22(27)25(16-19-6-4-12-30-19)15-17-5-3-9-24-14-17/h3,5,7-9,13-14,19H,1-2,4,6,10-12,15-16H2
InChIKeyCJFHOESGDBYYRH-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.83
Rot. Bonds7

About 4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide

4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55900156) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55900156
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C22H26FN3O4S/c23-20-8-7-18(13-21(20)31(28,29)26-10-1-2-11-26)22(27)25(16-19-6-4-12-30-19)15-17-5-3-9-24-14-17/h3,5,7-9,13-14,19H,1-2,4,6,10-12,15-16H2
InChIKeyCJFHOESGDBYYRH-UHFFFAOYSA-N
XLogP2.83
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55899509
3-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 71873267
3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 97012534
2-fluoro-6-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 99582902
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 134015179
4-chloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99181571
4-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 47829927
3-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 47065691
N-(oxolan-2-ylmethyl)-3-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 55899400
2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 71890174

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55900156) is 4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N(Cc1cccnc1)CC1CCCO1.
What is the InChIKey of 4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is CJFHOESGDBYYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c23-20-8-7-18(13-21(20)31(28,29)26-10-1-2-11-26)22(27)25(16-19-6-4-12-30-19)15-17-5-3-9-24-14-17/h3,5,7-9,13-14,19H,1-2,4,6,10-12,15-16H2.
What are the key properties of 4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 447.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55900156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).