3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide

C18H17Cl4N3O3S — CID 24652720

IUPAC3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)CC2)cc1
InChIInChI=1S/C18H17Cl4N3O3S/c1-10-2-4-12(5-3-10)29(27,28)25-8-6-11(7-9-25)23-18(26)16-14(20)13(19)15(21)17(22)24-16/h2-5,11H,6-9H2,1H3,(H,23,26)
InChIKeyUUTRBQRLTLUGTR-UHFFFAOYSA-N
MW497.23 g/mol
LogP4.59
Rot. Bonds4

About 3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide

3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide (PubChem CID 24652720) has the molecular formula C18H17Cl4N3O3S and a molecular weight of 497.23 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide
PubChem CID24652720
Molecular FormulaC18H17Cl4N3O3S
Molecular Weight497.23 g/mol
Exact Mass494.97
IUPAC Name3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)CC2)cc1
InChIInChI=1S/C18H17Cl4N3O3S/c1-10-2-4-12(5-3-10)29(27,28)25-8-6-11(7-9-25)23-18(26)16-14(20)13(19)15(21)17(22)24-16/h2-5,11H,6-9H2,1H3,(H,23,26)
InChIKeyUUTRBQRLTLUGTR-UHFFFAOYSA-N
XLogP4.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.23
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
CID 53497979
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
2-hydroxy-4-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 30095697
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 30095905
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-methylbenzamide
CID 108559241
3-hydroxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108562939
3,4-difluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 24617746
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 24609608
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide
CID 78833850
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-propan-2-ylquinoline-4-carboxamide
CID 24617778
5-acetamido-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]thiophene-2-carboxamide
CID 24609619
3,4,5-trimethoxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 26073704

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide (CID 24652720) is 3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3nc(Cl)c(Cl)c(Cl)c3Cl)CC2)cc1.
What is the InChIKey of 3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is UUTRBQRLTLUGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl4N3O3S/c1-10-2-4-12(5-3-10)29(27,28)25-8-6-11(7-9-25)23-18(26)16-14(20)13(19)15(21)17(22)24-16/h2-5,11H,6-9H2,1H3,(H,23,26).
What are the key properties of 3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide?
3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 497.23 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 24652720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).