(NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide

C27H31F2N3O3S — CID 178027392

IUPAC(NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2/C(=N/[S@](=O)C(C)(C)C)C(F)F)cc1
InChIInChI=1S/C27H31F2N3O3S/c1-27(2,3)36(33)31-24(25(28)29)23-7-6-16-30-26(23)32(17-19-8-12-21(34-4)13-9-19)18-20-10-14-22(35-5)15-11-20/h6-16,25H,17-18H2,1-5H3/b31-24-/t36-/m1/s1
InChIKeyIZCMIJXLGHZJJS-UVJXPRNGSA-N
MW515.63 g/mol
LogP5.82
Rot. Bonds10

About (NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 178027392) has the molecular formula C27H31F2N3O3S and a molecular weight of 515.63 g/mol. Its IUPAC name is (NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
PubChem CID178027392
Molecular FormulaC27H31F2N3O3S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Name(NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2/C(=N/[S@](=O)C(C)(C)C)C(F)F)cc1
InChIInChI=1S/C27H31F2N3O3S/c1-27(2,3)36(33)31-24(25(28)29)23-7-6-16-30-26(23)32(17-19-8-12-21(34-4)13-9-19)18-20-10-14-22(35-5)15-11-20/h6-16,25H,17-18H2,1-5H3/b31-24-/t36-/m1/s1
InChIKeyIZCMIJXLGHZJJS-UVJXPRNGSA-N
XLogP5.82
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide (CID 178027392) is (NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2/C(=N/[S@](=O)C(C)(C)C)C(F)F)cc1.
What is the InChIKey of (NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is IZCMIJXLGHZJJS-UVJXPRNGSA-N. The full InChI is InChI=1S/C27H31F2N3O3S/c1-27(2,3)36(33)31-24(25(28)29)23-7-6-16-30-26(23)32(17-19-8-12-21(34-4)13-9-19)18-20-10-14-22(35-5)15-11-20/h6-16,25H,17-18H2,1-5H3/b31-24-/t36-/m1/s1.
What are the key properties of (NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 515.63 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178027392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).