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

C17H20ClF5N2OS — CID 167527851

IUPAC(R)-N-[(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/t10?,27-/m1/s1
InChIKeySXKGLLKAGMTCDJ-AFNBIXDNSA-N
MW430.87 g/mol
LogP4.75
Rot. Bonds5

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

(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide (PubChem CID 167527851) has the molecular formula C17H20ClF5N2OS and a molecular weight of 430.87 g/mol. Its IUPAC name is (R)-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 Name(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide
PubChem CID167527851
Molecular FormulaC17H20ClF5N2OS
Molecular Weight430.87 g/mol
Exact Mass430.09
IUPAC Name(R)-N-[(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/t10?,27-/m1/s1
InChIKeySXKGLLKAGMTCDJ-AFNBIXDNSA-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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Frequently Asked Questions

What is the IUPAC name of (R)-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 (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) is (R)-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 (R)-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 (R)-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 (R)-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-AFNBIXDNSA-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/t10?,27-/m1/s1.
What are the key properties of (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide?
(R)-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 (R)-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 167527851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).