1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide

C22H26FN3O3S — CID 110246566

IUPAC1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H26FN3O3S/c23-19-7-9-20(10-8-19)30(28,29)26-14-11-18(16-26)22(27)24-15-17-5-1-2-6-21(17)25-12-3-4-13-25/h1-2,5-10,18H,3-4,11-16H2,(H,24,27)
InChIKeyKBAHYVYRSRPJLS-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.75
Rot. Bonds6

About 1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110246566) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110246566
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H26FN3O3S/c23-19-7-9-20(10-8-19)30(28,29)26-14-11-18(16-26)22(27)24-15-17-5-1-2-6-21(17)25-12-3-4-13-25/h1-2,5-10,18H,3-4,11-16H2,(H,24,27)
InChIKeyKBAHYVYRSRPJLS-UHFFFAOYSA-N
XLogP2.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 24636962
1-(4-fluorophenyl)sulfonyl-N-(2-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 26520187
1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2969235
(3S)-N-[(2,6-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100800260
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
(3S)-1-(4-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 1456645
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168284
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 38529319
1-ethylsulfonyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 56517124
N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285534

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110246566) is 1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is KBAHYVYRSRPJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c23-19-7-9-20(10-8-19)30(28,29)26-14-11-18(16-26)22(27)24-15-17-5-1-2-6-21(17)25-12-3-4-13-25/h1-2,5-10,18H,3-4,11-16H2,(H,24,27).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110246566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).