1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide

C13H18ClN3O3S — CID 175401884

IUPAC1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide
SMILESCC1(C)CN(S(=O)(=O)c2ccc(Cl)nc2)CCC1C(N)=O
InChIInChI=1S/C13H18ClN3O3S/c1-13(2)8-17(6-5-10(13)12(15)18)21(19,20)9-3-4-11(14)16-7-9/h3-4,7,10H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyLJGWEJXWESAHKD-UHFFFAOYSA-N
MW331.83 g/mol
LogP1.26
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide

1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide (PubChem CID 175401884) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide
PubChem CID175401884
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Name1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide
SMILESCC1(C)CN(S(=O)(=O)c2ccc(Cl)nc2)CCC1C(N)=O
InChIInChI=1S/C13H18ClN3O3S/c1-13(2)8-17(6-5-10(13)12(15)18)21(19,20)9-3-4-11(14)16-7-9/h3-4,7,10H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyLJGWEJXWESAHKD-UHFFFAOYSA-N
XLogP1.26
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide (CID 175401884) is 1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide is CC1(C)CN(S(=O)(=O)c2ccc(Cl)nc2)CCC1C(N)=O.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide?
The InChIKey is LJGWEJXWESAHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-13(2)8-17(6-5-10(13)12(15)18)21(19,20)9-3-4-11(14)16-7-9/h3-4,7,10H,5-6,8H2,1-2H3,(H2,15,18).
What are the key properties of 1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide?
1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide has a molecular weight of 331.83 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 175401884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).