N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide

C17H20ClF5N2OS — CID 162509872

IUPACN-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide
SMILESCC(C)S(=O)N=C(c1ccc(F)c(Cl)c1F)C1(C)CN(C(C)C(F)(F)F)C1
InChIInChI=1S/C17H20ClF5N2OS/c1-9(2)27(26)24-15(11-5-6-12(19)13(18)14(11)20)16(4)7-25(8-16)10(3)17(21,22)23/h5-6,9-10H,7-8H2,1-4H3
InChIKeySXKGLLKAGMTCDJ-UHFFFAOYSA-N
MW430.87 g/mol
LogP4.75
Rot. Bonds5

About N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide

N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide (PubChem CID 162509872) has the molecular formula C17H20ClF5N2OS and a molecular weight of 430.87 g/mol. Its IUPAC name is N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide
PubChem CID162509872
Molecular FormulaC17H20ClF5N2OS
Molecular Weight430.87 g/mol
Exact Mass430.09
IUPAC NameN-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide
SMILESCC(C)S(=O)N=C(c1ccc(F)c(Cl)c1F)C1(C)CN(C(C)C(F)(F)F)C1
InChIInChI=1S/C17H20ClF5N2OS/c1-9(2)27(26)24-15(11-5-6-12(19)13(18)14(11)20)16(4)7-25(8-16)10(3)17(21,22)23/h5-6,9-10H,7-8H2,1-4H3
InChIKeySXKGLLKAGMTCDJ-UHFFFAOYSA-N
XLogP4.75
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide
CID 162509774
N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 162509884
(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide
CID 162520872
(NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 166114989
(R)-N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 167527841
(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide
CID 167527851
(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 172815586
Tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium
CID 175819525

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide?
The IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide (CID 162509872) is N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide?
The canonical SMILES for N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide is CC(C)S(=O)N=C(c1ccc(F)c(Cl)c1F)C1(C)CN(C(C)C(F)(F)F)C1.
What is the InChIKey of N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide?
The InChIKey is SXKGLLKAGMTCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF5N2OS/c1-9(2)27(26)24-15(11-5-6-12(19)13(18)14(11)20)16(4)7-25(8-16)10(3)17(21,22)23/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide?
N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide has a molecular weight of 430.87 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 162509872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).