1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide

C26H24ClN3O3S2 — CID 25188228

IUPAC1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccc(Cl)c5)CC4)cc3)sc2c1
InChIInChI=1S/C26H24ClN3O3S2/c1-17-5-10-23-24(15-17)34-26(29-23)19-6-8-21(9-7-19)28-25(31)18-11-13-30(14-12-18)35(32,33)22-4-2-3-20(27)16-22/h2-10,15-16,18H,11-14H2,1H3,(H,28,31)
InChIKeyNNLCZWSSDDSAJH-UHFFFAOYSA-N
MW526.08 g/mol
LogP5.96
Rot. Bonds5

About 1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide

1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide (PubChem CID 25188228) has the molecular formula C26H24ClN3O3S2 and a molecular weight of 526.08 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
PubChem CID25188228
Molecular FormulaC26H24ClN3O3S2
Molecular Weight526.08 g/mol
Exact Mass525.09
IUPAC Name1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccc(Cl)c5)CC4)cc3)sc2c1
InChIInChI=1S/C26H24ClN3O3S2/c1-17-5-10-23-24(15-17)34-26(29-23)19-6-8-21(9-7-19)28-25(31)18-11-13-30(14-12-18)35(32,33)22-4-2-3-20(27)16-22/h2-10,15-16,18H,11-14H2,1H3,(H,28,31)
InChIKeyNNLCZWSSDDSAJH-UHFFFAOYSA-N
XLogP5.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide (CID 25188228) is 1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccc(Cl)c5)CC4)cc3)sc2c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is NNLCZWSSDDSAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S2/c1-17-5-10-23-24(15-17)34-26(29-23)19-6-8-21(9-7-19)28-25(31)18-11-13-30(14-12-18)35(32,33)22-4-2-3-20(27)16-22/h2-10,15-16,18H,11-14H2,1H3,(H,28,31).
What are the key properties of 1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 526.08 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 25188228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).