1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

C21H23ClFN3O3S — CID 31122765

IUPAC1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C21H23ClFN3O3S/c22-20-19(2-1-11-24-20)30(28,29)25-12-9-16(10-13-25)21(27)26(18-7-8-18)14-15-3-5-17(23)6-4-15/h1-6,11,16,18H,7-10,12-14H2
InChIKeyZXASNURJFBAOSB-UHFFFAOYSA-N
MW451.95 g/mol
LogP3.47
Rot. Bonds6

About 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 31122765) has the molecular formula C21H23ClFN3O3S and a molecular weight of 451.95 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID31122765
Molecular FormulaC21H23ClFN3O3S
Molecular Weight451.95 g/mol
Exact Mass451.11
IUPAC Name1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C21H23ClFN3O3S/c22-20-19(2-1-11-24-20)30(28,29)25-12-9-16(10-13-25)21(27)26(18-7-8-18)14-15-3-5-17(23)6-4-15/h1-6,11,16,18H,7-10,12-14H2
InChIKeyZXASNURJFBAOSB-UHFFFAOYSA-N
XLogP3.47
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (CID 31122765) is 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is O=C(C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)N(Cc1ccc(F)cc1)C1CC1.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is ZXASNURJFBAOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3S/c22-20-19(2-1-11-24-20)30(28,29)25-12-9-16(10-13-25)21(27)26(18-7-8-18)14-15-3-5-17(23)6-4-15/h1-6,11,16,18H,7-10,12-14H2.
What are the key properties of 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)sulfonyl]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 31122765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).