1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide

C18H16ClF2N3O5S — CID 34312301

IUPAC1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C18H16ClF2N3O5S/c19-16-15(2-1-7-22-16)30(26,27)24-8-5-11(6-9-24)17(25)23-12-3-4-13-14(10-12)29-18(20,21)28-13/h1-4,7,10-11H,5-6,8-9H2,(H,23,25)
InChIKeyRKTOOURHDPOGHI-UHFFFAOYSA-N
MW459.86 g/mol
LogP3.10
Rot. Bonds4

About 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide

1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide (PubChem CID 34312301) has the molecular formula C18H16ClF2N3O5S and a molecular weight of 459.86 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide
PubChem CID34312301
Molecular FormulaC18H16ClF2N3O5S
Molecular Weight459.86 g/mol
Exact Mass459.05
IUPAC Name1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C18H16ClF2N3O5S/c19-16-15(2-1-7-22-16)30(26,27)24-8-5-11(6-9-24)17(25)23-12-3-4-13-14(10-12)29-18(20,21)28-13/h1-4,7,10-11H,5-6,8-9H2,(H,23,25)
InChIKeyRKTOOURHDPOGHI-UHFFFAOYSA-N
XLogP3.10
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 31069432
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-pyrazol-1-ylphenyl)piperidine-4-carboxamide
CID 55765789
N-(2-bromo-4-fluorophenyl)-1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxamide
CID 55796665
N-(5-chloro-2-methylphenyl)-1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxamide
CID 31079598
N-(5-chloro-2-piperidin-1-ylphenyl)-1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxamide
CID 38705262
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-ethyl-1-methylpyrazol-5-yl)piperidine-4-carboxamide
CID 86961302
N-[4-[(2-chloro-3-pyridinyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 24650969
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 46512813
N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4965136
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794396
N-(4-chlorophenyl)-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 166628369
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 55511990

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide (CID 34312301) is 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide?
The InChIKey is RKTOOURHDPOGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O5S/c19-16-15(2-1-7-22-16)30(26,27)24-8-5-11(6-9-24)17(25)23-12-3-4-13-14(10-12)29-18(20,21)28-13/h1-4,7,10-11H,5-6,8-9H2,(H,23,25).
What are the key properties of 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide?
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide has a molecular weight of 459.86 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 34312301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).