1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine

C18H25F2N3O3S — CID 169161271

IUPAC1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
SMILESO=S(=O)(c1ccc(C(F)F)nc1C1CC1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C18H25F2N3O3S/c19-18(20)15-3-4-16(17(21-15)13-1-2-13)27(24,25)23-9-7-22(8-10-23)14-5-11-26-12-6-14/h3-4,13-14,18H,1-2,5-12H2
InChIKeyRSCZBZJIBXURGX-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.38
Rot. Bonds5

About 1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine

1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine (PubChem CID 169161271) has the molecular formula C18H25F2N3O3S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
PubChem CID169161271
Molecular FormulaC18H25F2N3O3S
Molecular Weight401.48 g/mol
Exact Mass401.16
IUPAC Name1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
SMILESO=S(=O)(c1ccc(C(F)F)nc1C1CC1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C18H25F2N3O3S/c19-18(20)15-3-4-16(17(21-15)13-1-2-13)27(24,25)23-9-7-22(8-10-23)14-5-11-26-12-6-14/h3-4,13-14,18H,1-2,5-12H2
InChIKeyRSCZBZJIBXURGX-UHFFFAOYSA-N
XLogP2.38
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine (CID 169161271) is 1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine is O=S(=O)(c1ccc(C(F)F)nc1C1CC1)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The InChIKey is RSCZBZJIBXURGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O3S/c19-18(20)15-3-4-16(17(21-15)13-1-2-13)27(24,25)23-9-7-22(8-10-23)14-5-11-26-12-6-14/h3-4,13-14,18H,1-2,5-12H2.
What are the key properties of 1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine has a molecular weight of 401.48 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 169161271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).