(R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide

C21H24BrClFNO2S — CID 156855589

IUPAC(R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(N[S@](=O)C(C)(C)C)[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(Br)c2[C@@H]1C
InChIInChI=1S/C21H24BrClFNO2S/c1-12-17-16(11-15(24)19(23)18(17)22)27-21(12,14-9-7-6-8-10-14)13(2)25-28(26)20(3,4)5/h6-13,25H,1-5H3/t12-,13?,21+,28+/m0/s1
InChIKeyPTOQZAPELYPSNL-BIDDJUBGSA-N
MW488.85 g/mol
LogP6.07
Rot. Bonds4

About (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 156855589) has the molecular formula C21H24BrClFNO2S and a molecular weight of 488.85 g/mol. Its IUPAC name is (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID156855589
Molecular FormulaC21H24BrClFNO2S
Molecular Weight488.85 g/mol
Exact Mass487.04
IUPAC Name(R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(N[S@](=O)C(C)(C)C)[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(Br)c2[C@@H]1C
InChIInChI=1S/C21H24BrClFNO2S/c1-12-17-16(11-15(24)19(23)18(17)22)27-21(12,14-9-7-6-8-10-14)13(2)25-28(26)20(3,4)5/h6-13,25H,1-5H3/t12-,13?,21+,28+/m0/s1
InChIKeyPTOQZAPELYPSNL-BIDDJUBGSA-N
XLogP6.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.85
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 156855589) is (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide is CC(N[S@](=O)C(C)(C)C)[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(Br)c2[C@@H]1C.
What is the InChIKey of (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is PTOQZAPELYPSNL-BIDDJUBGSA-N. The full InChI is InChI=1S/C21H24BrClFNO2S/c1-12-17-16(11-15(24)19(23)18(17)22)27-21(12,14-9-7-6-8-10-14)13(2)25-28(26)20(3,4)5/h6-13,25H,1-5H3/t12-,13?,21+,28+/m0/s1.
What are the key properties of (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 488.85 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156855589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).