4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H21ClF2N4O3S2 — CID 71558725

IUPAC4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIInChI=1S/C21H21ClF2N4O3S2/c1-28-7-6-16(13-2-4-15(22)5-3-13)14(10-28)11-31-19-8-18(24)20(9-17(19)23)33(29,30)27-21-25-12-26-32-21/h2-5,8-9,12,14,16H,6-7,10-11H2,1H3,(H,25,26,27)/t14-,16-/m0/s1
InChIKeyLDZNFFGWKHAEMM-HOCLYGCPSA-N
MW515.01 g/mol
LogP4.38
Rot. Bonds7

About 4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71558725) has the molecular formula C21H21ClF2N4O3S2 and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71558725
Molecular FormulaC21H21ClF2N4O3S2
Molecular Weight515.01 g/mol
Exact Mass514.07
IUPAC Name4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIInChI=1S/C21H21ClF2N4O3S2/c1-28-7-6-16(13-2-4-15(22)5-3-13)14(10-28)11-31-19-8-18(24)20(9-17(19)23)33(29,30)27-21-25-12-26-32-21/h2-5,8-9,12,14,16H,6-7,10-11H2,1H3,(H,25,26,27)/t14-,16-/m0/s1
InChIKeyLDZNFFGWKHAEMM-HOCLYGCPSA-N
XLogP4.38
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71558725) is 4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1.
What is the InChIKey of 4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is LDZNFFGWKHAEMM-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3S2/c1-28-7-6-16(13-2-4-15(22)5-3-13)14(10-28)11-31-19-8-18(24)20(9-17(19)23)33(29,30)27-21-25-12-26-32-21/h2-5,8-9,12,14,16H,6-7,10-11H2,1H3,(H,25,26,27)/t14-,16-/m0/s1.
What are the key properties of 4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 515.01 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71558725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).