(2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

C22H21ClN2O4S2 — CID 4857501

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1csc(-c2ccccc2)n1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN2O4S2/c23-18-6-8-20(9-7-18)31(27,28)25-12-10-17(11-13-25)22(26)29-14-19-15-30-21(24-19)16-4-2-1-3-5-16/h1-9,15,17H,10-14H2
InChIKeyOLQCNVOTBYVFSZ-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.61
Rot. Bonds6

About (2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

(2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4857501) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4857501
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1csc(-c2ccccc2)n1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21ClN2O4S2/c23-18-6-8-20(9-7-18)31(27,28)25-12-10-17(11-13-25)22(26)29-14-19-15-30-21(24-19)16-4-2-1-3-5-16/h1-9,15,17H,10-14H2
InChIKeyOLQCNVOTBYVFSZ-UHFFFAOYSA-N
XLogP4.61
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 4857501) is (2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is O=C(OCc1csc(-c2ccccc2)n1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is OLQCNVOTBYVFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c23-18-6-8-20(9-7-18)31(27,28)25-12-10-17(11-13-25)22(26)29-14-19-15-30-21(24-19)16-4-2-1-3-5-16/h1-9,15,17H,10-14H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
(2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4857501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).