4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C21H21FN4O3S — CID 46424018

IUPAC4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H21FN4O3S/c22-19-8-7-17(14-20(19)30(28,29)26-11-1-2-12-26)21(27)24-18-6-3-5-16(13-18)15-25-10-4-9-23-25/h3-10,13-14H,1-2,11-12,15H2,(H,24,27)
InChIKeyAVBXJGVKQALBNV-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.11
Rot. Bonds6

About 4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 46424018) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID46424018
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H21FN4O3S/c22-19-8-7-17(14-20(19)30(28,29)26-11-1-2-12-26)21(27)24-18-6-3-5-16(13-18)15-25-10-4-9-23-25/h3-10,13-14H,1-2,11-12,15H2,(H,24,27)
InChIKeyAVBXJGVKQALBNV-UHFFFAOYSA-N
XLogP3.11
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 43042263
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
1-[[3-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985251
N-(3-ethylphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349254
N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 39500774
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 46424040
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-chloro-3-piperidin-1-ylsulfonyl-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 46427584
13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 39696350
N-(2-benzylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37024629

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 46424018) is 4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1cccc(Cn2cccn2)c1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is AVBXJGVKQALBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c22-19-8-7-17(14-20(19)30(28,29)26-11-1-2-12-26)21(27)24-18-6-3-5-16(13-18)15-25-10-4-9-23-25/h3-10,13-14H,1-2,11-12,15H2,(H,24,27).
What are the key properties of 4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 428.49 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46424018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).