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

C23H26BrClFNO2S — CID 156855491

IUPAC(R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C(C)CC(N[S@](=O)C(C)(C)C)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C23H26BrClFNO2S/c1-14(2)11-19(27-30(28)22(3,4)5)23(15-9-7-6-8-10-15)13-16-18(29-23)12-17(26)21(25)20(16)24/h6-10,12,19,27H,1,11,13H2,2-5H3/t19?,23-,30+/m0/s1
InChIKeyOSVRSZJNIRSEDW-NKAQKYAYSA-N
MW514.89 g/mol
LogP6.46
Rot. Bonds6

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

(R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 156855491) has the molecular formula C23H26BrClFNO2S and a molecular weight of 514.89 g/mol. Its IUPAC name is (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID156855491
Molecular FormulaC23H26BrClFNO2S
Molecular Weight514.89 g/mol
Exact Mass513.05
IUPAC Name(R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C(C)CC(N[S@](=O)C(C)(C)C)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C23H26BrClFNO2S/c1-14(2)11-19(27-30(28)22(3,4)5)23(15-9-7-6-8-10-15)13-16-18(29-23)12-17(26)21(25)20(16)24/h6-10,12,19,27H,1,11,13H2,2-5H3/t19?,23-,30+/m0/s1
InChIKeyOSVRSZJNIRSEDW-NKAQKYAYSA-N
XLogP6.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.89
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide (CID 156855491) is (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide is C=C(C)CC(N[S@](=O)C(C)(C)C)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1.
What is the InChIKey of (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is OSVRSZJNIRSEDW-NKAQKYAYSA-N. The full InChI is InChI=1S/C23H26BrClFNO2S/c1-14(2)11-19(27-30(28)22(3,4)5)23(15-9-7-6-8-10-15)13-16-18(29-23)12-17(26)21(25)20(16)24/h6-10,12,19,27H,1,11,13H2,2-5H3/t19?,23-,30+/m0/s1.
What are the key properties of (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide?
(R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 514.89 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-3-methylbut-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156855491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).