1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide

C24H30FN3O6S2 — CID 43874975

IUPAC1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C24H30FN3O6S2/c1-34-22-9-6-20(25)16-23(22)36(32,33)28-14-10-19(11-15-28)24(29)26-17-18-4-7-21(8-5-18)35(30,31)27-12-2-3-13-27/h4-9,16,19H,2-3,10-15,17H2,1H3,(H,26,29)
InChIKeyKJCXVEOMUYZRPI-UHFFFAOYSA-N
MW539.65 g/mol
LogP2.34
Rot. Bonds8

About 1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide

1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 43874975) has the molecular formula C24H30FN3O6S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
PubChem CID43874975
Molecular FormulaC24H30FN3O6S2
Molecular Weight539.65 g/mol
Exact Mass539.16
IUPAC Name1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C24H30FN3O6S2/c1-34-22-9-6-20(25)16-23(22)36(32,33)28-14-10-19(11-15-28)24(29)26-17-18-4-7-21(8-5-18)35(30,31)27-12-2-3-13-27/h4-9,16,19H,2-3,10-15,17H2,1H3,(H,26,29)
InChIKeyKJCXVEOMUYZRPI-UHFFFAOYSA-N
XLogP2.34
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874841
N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 28550794
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874981
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549809
(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861869
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861855
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 17018156
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 17018176
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874930
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872836
1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide
CID 100795875

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide (CID 43874975) is 1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide is COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is KJCXVEOMUYZRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O6S2/c1-34-22-9-6-20(25)16-23(22)36(32,33)28-14-10-19(11-15-28)24(29)26-17-18-4-7-21(8-5-18)35(30,31)27-12-2-3-13-27/h4-9,16,19H,2-3,10-15,17H2,1H3,(H,26,29).
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide?
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43874975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).