1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide

C22H25ClFN3O3S — CID 39752606

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H25ClFN3O3S/c23-18-15-17(7-8-19(18)24)31(29,30)27-13-9-16(10-14-27)22(28)25-20-5-1-2-6-21(20)26-11-3-4-12-26/h1-2,5-8,15-16H,3-4,9-14H2,(H,25,28)
InChIKeyAQVRBPALWBXDMW-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.12
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide

1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide (PubChem CID 39752606) has the molecular formula C22H25ClFN3O3S and a molecular weight of 465.98 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
PubChem CID39752606
Molecular FormulaC22H25ClFN3O3S
Molecular Weight465.98 g/mol
Exact Mass465.13
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H25ClFN3O3S/c23-18-15-17(7-8-19(18)24)31(29,30)27-13-9-16(10-14-27)22(28)25-20-5-1-2-6-21(20)26-11-3-4-12-26/h1-2,5-8,15-16H,3-4,9-14H2,(H,25,28)
InChIKeyAQVRBPALWBXDMW-UHFFFAOYSA-N
XLogP4.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-(2-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 26520187
1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 24686797
N-(3-chloro-4-fluorophenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26695983
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-1-(4-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 134008646
N-(3-acetylphenyl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 39752679
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27991642
N-(2-chlorophenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26574910
1-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-4-carboxamide
CID 18170489
N-(4-amino-3,5-dichlorophenyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16577110
1-(2,4-dimethylphenyl)sulfonyl-N-(2-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 26520191
N-(3-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1325689
1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 46430810

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide (CID 39752606) is 1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide is O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide?
The InChIKey is AQVRBPALWBXDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3S/c23-18-15-17(7-8-19(18)24)31(29,30)27-13-9-16(10-14-27)22(28)25-20-5-1-2-6-21(20)26-11-3-4-12-26/h1-2,5-8,15-16H,3-4,9-14H2,(H,25,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide?
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 39752606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).