tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate

C24H32F2N4O4S — CID 67371610

IUPACtert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NS(=O)(=O)c1ccc(C(C)C(F)F)cc1
InChIInChI=1S/C24H32F2N4O4S/c1-16(22(25)26)18-6-8-19(9-7-18)35(32,33)28-20-10-11-21(27-17(20)2)29-12-14-30(15-13-29)23(31)34-24(3,4)5/h6-11,16,22,28H,12-15H2,1-5H3
InChIKeyFVMFKBGAZQXHIY-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67371610) has the molecular formula C24H32F2N4O4S and a molecular weight of 510.61 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67371610
Molecular FormulaC24H32F2N4O4S
Molecular Weight510.61 g/mol
Exact Mass510.21
IUPAC Nametert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NS(=O)(=O)c1ccc(C(C)C(F)F)cc1
InChIInChI=1S/C24H32F2N4O4S/c1-16(22(25)26)18-6-8-19(9-7-18)35(32,33)28-20-10-11-21(27-17(20)2)29-12-14-30(15-13-29)23(31)34-24(3,4)5/h6-11,16,22,28H,12-15H2,1-5H3
InChIKeyFVMFKBGAZQXHIY-UHFFFAOYSA-N
XLogP4.62
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate (CID 67371610) is tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate is Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NS(=O)(=O)c1ccc(C(C)C(F)F)cc1.
What is the InChIKey of tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FVMFKBGAZQXHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O4S/c1-16(22(25)26)18-6-8-19(9-7-18)35(32,33)28-20-10-11-21(27-17(20)2)29-12-14-30(15-13-29)23(31)34-24(3,4)5/h6-11,16,22,28H,12-15H2,1-5H3.
What are the key properties of tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-6-methyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67371610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).