4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide

C22H24ClN3O2S2 — CID 121461055

IUPAC4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESC[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(S(N)(=O)=O)cc3)s2)C1
InChIInChI=1S/C22H24ClN3O2S2/c1-14-11-15(2)13-26(12-14)22-25-20(16-3-7-18(23)8-4-16)21(29-22)17-5-9-19(10-6-17)30(24,27)28/h3-10,14-15H,11-13H2,1-2H3,(H2,24,27,28)/t14-,15-/m1/s1
InChIKeyIUFIXLZAMRLPCO-HUUCEWRRSA-N
MW462.04 g/mol
LogP5.26
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide

4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 121461055) has the molecular formula C22H24ClN3O2S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID121461055
Molecular FormulaC22H24ClN3O2S2
Molecular Weight462.04 g/mol
Exact Mass461.10
IUPAC Name4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESC[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(S(N)(=O)=O)cc3)s2)C1
InChIInChI=1S/C22H24ClN3O2S2/c1-14-11-15(2)13-26(12-14)22-25-20(16-3-7-18(23)8-4-16)21(29-22)17-5-9-19(10-6-17)30(24,27)28/h3-10,14-15H,11-13H2,1-2H3,(H2,24,27,28)/t14-,15-/m1/s1
InChIKeyIUFIXLZAMRLPCO-HUUCEWRRSA-N
XLogP5.26
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide (CID 121461055) is 4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide is C[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(S(N)(=O)=O)cc3)s2)C1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is IUFIXLZAMRLPCO-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H24ClN3O2S2/c1-14-11-15(2)13-26(12-14)22-25-20(16-3-7-18(23)8-4-16)21(29-22)17-5-9-19(10-6-17)30(24,27)28/h3-10,14-15H,11-13H2,1-2H3,(H2,24,27,28)/t14-,15-/m1/s1.
What are the key properties of 4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 462.04 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 121461055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).