(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine

C14H19BrFN3O2S — CID 118172623

IUPAC(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine
SMILESCN1C[C@@](C)(c2cc(Br)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C14H19BrFN3O2S/c1-13(2)12(17)18-14(3,8-19(4)22(13,20)21)10-7-9(15)5-6-11(10)16/h5-7H,8H2,1-4H3,(H2,17,18)/t14-/m0/s1
InChIKeyVEHVGABFCQFADJ-AWEZNQCLSA-N
MW392.29 g/mol
LogP2.21
Rot. Bonds1

About (4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine

(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine (PubChem CID 118172623) has the molecular formula C14H19BrFN3O2S and a molecular weight of 392.29 g/mol. Its IUPAC name is (4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine.

Molecular Properties

Compound Name(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine
PubChem CID118172623
Molecular FormulaC14H19BrFN3O2S
Molecular Weight392.29 g/mol
Exact Mass391.04
IUPAC Name(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine
SMILESCN1C[C@@](C)(c2cc(Br)ccc2F)N=C(N)C(C)(C)S1(=O)=O
InChIInChI=1S/C14H19BrFN3O2S/c1-13(2)12(17)18-14(3,8-19(4)22(13,20)21)10-7-9(15)5-6-11(10)16/h5-7H,8H2,1-4H3,(H2,17,18)/t14-/m0/s1
InChIKeyVEHVGABFCQFADJ-AWEZNQCLSA-N
XLogP2.21
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine?
The IUPAC name of (4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine (CID 118172623) is (4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine.
What is the SMILES notation for (4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine?
The canonical SMILES for (4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine is CN1C[C@@](C)(c2cc(Br)ccc2F)N=C(N)C(C)(C)S1(=O)=O.
What is the InChIKey of (4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine?
The InChIKey is VEHVGABFCQFADJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19BrFN3O2S/c1-13(2)12(17)18-14(3,8-19(4)22(13,20)21)10-7-9(15)5-6-11(10)16/h5-7H,8H2,1-4H3,(H2,17,18)/t14-/m0/s1.
What are the key properties of (4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine?
(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine has a molecular weight of 392.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-amine is sourced from PubChem (CID 118172623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).