4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide

C22H20ClF3N4O3S — CID 71558122

IUPAC4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C22H20ClF3N4O3S/c23-15-3-1-13(2-4-15)17-5-6-27-9-14(17)12-33-20-7-19(26)21(8-18(20)25)34(31,32)30-22-28-10-16(24)11-29-22/h1-4,7-8,10-11,14,17,27H,5-6,9,12H2,(H,28,29,30)/t14-,17-/m1/s1
InChIKeyJLXFCNWPMMNUMM-RHSMWYFYSA-N
MW512.94 g/mol
LogP4.12
Rot. Bonds7

About 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide

4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide (PubChem CID 71558122) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 g/mol. Its IUPAC name is 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
PubChem CID71558122
Molecular FormulaC22H20ClF3N4O3S
Molecular Weight512.94 g/mol
Exact Mass512.09
IUPAC Name4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C22H20ClF3N4O3S/c23-15-3-1-13(2-4-15)17-5-6-27-9-14(17)12-33-20-7-19(26)21(8-18(20)25)34(31,32)30-22-28-10-16(24)11-29-22/h1-4,7-8,10-11,14,17,27H,5-6,9,12H2,(H,28,29,30)/t14-,17-/m1/s1
InChIKeyJLXFCNWPMMNUMM-RHSMWYFYSA-N
XLogP4.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide (CID 71558122) is 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide is O=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The InChIKey is JLXFCNWPMMNUMM-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c23-15-3-1-13(2-4-15)17-5-6-27-9-14(17)12-33-20-7-19(26)21(8-18(20)25)34(31,32)30-22-28-10-16(24)11-29-22/h1-4,7-8,10-11,14,17,27H,5-6,9,12H2,(H,28,29,30)/t14-,17-/m1/s1.
What are the key properties of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide has a molecular weight of 512.94 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 71558122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).