1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide

C14H18F2N6O2S — CID 99823066

IUPAC1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide
SMILESO=S(=O)(N[C@H]1CCCN(c2ncccn2)C1)c1cnn(CC(F)F)c1
InChIInChI=1S/C14H18F2N6O2S/c15-13(16)10-22-9-12(7-19-22)25(23,24)20-11-3-1-6-21(8-11)14-17-4-2-5-18-14/h2,4-5,7,9,11,13,20H,1,3,6,8,10H2/t11-/m0/s1
InChIKeyVULWXEONQINLFR-NSHDSACASA-N
MW372.40 g/mol
LogP0.89
Rot. Bonds6

About 1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide

1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide (PubChem CID 99823066) has the molecular formula C14H18F2N6O2S and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide
PubChem CID99823066
Molecular FormulaC14H18F2N6O2S
Molecular Weight372.40 g/mol
Exact Mass372.12
IUPAC Name1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide
SMILESO=S(=O)(N[C@H]1CCCN(c2ncccn2)C1)c1cnn(CC(F)F)c1
InChIInChI=1S/C14H18F2N6O2S/c15-13(16)10-22-9-12(7-19-22)25(23,24)20-11-3-1-6-21(8-11)14-17-4-2-5-18-14/h2,4-5,7,9,11,13,20H,1,3,6,8,10H2/t11-/m0/s1
InChIKeyVULWXEONQINLFR-NSHDSACASA-N
XLogP0.89
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide (CID 99823066) is 1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide is O=S(=O)(N[C@H]1CCCN(c2ncccn2)C1)c1cnn(CC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide?
The InChIKey is VULWXEONQINLFR-NSHDSACASA-N. The full InChI is InChI=1S/C14H18F2N6O2S/c15-13(16)10-22-9-12(7-19-22)25(23,24)20-11-3-1-6-21(8-11)14-17-4-2-5-18-14/h2,4-5,7,9,11,13,20H,1,3,6,8,10H2/t11-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide?
1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide has a molecular weight of 372.40 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 99823066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).