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N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide

C21H25BrClNO2S — CID 156855615

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCC(N(C)S(=O)C(C)(C)C)[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2Br)O1
InChIInChI=1S/C21H25BrClNO2S/c1-14(24(5)27(25)20(2,3)4)21(15-9-7-6-8-10-15)13-16-18(26-21)12-11-17(23)19(16)22/h6-12,14H,13H2,1-5H3/t14?,21-,27?/m1/s1
InChIKeyNYPYCAIMVBKVMH-OQXCJMHMSA-N
MW470.86 g/mol
LogP5.72
Rot. Bonds4

About N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide

N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide (PubChem CID 156855615) has the molecular formula C21H25BrClNO2S and a molecular weight of 470.86 g/mol. Its IUPAC name is N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide
PubChem CID156855615
Molecular FormulaC21H25BrClNO2S
Molecular Weight470.86 g/mol
Exact Mass469.05
IUPAC NameN-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCC(N(C)S(=O)C(C)(C)C)[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2Br)O1
InChIInChI=1S/C21H25BrClNO2S/c1-14(24(5)27(25)20(2,3)4)21(15-9-7-6-8-10-15)13-16-18(26-21)12-11-17(23)19(16)22/h6-12,14H,13H2,1-5H3/t14?,21-,27?/m1/s1
InChIKeyNYPYCAIMVBKVMH-OQXCJMHMSA-N
XLogP5.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.86
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide?
The IUPAC name of N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide (CID 156855615) is N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide is CC(N(C)S(=O)C(C)(C)C)[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2Br)O1.
What is the InChIKey of N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide?
The InChIKey is NYPYCAIMVBKVMH-OQXCJMHMSA-N. The full InChI is InChI=1S/C21H25BrClNO2S/c1-14(24(5)27(25)20(2,3)4)21(15-9-7-6-8-10-15)13-16-18(26-21)12-11-17(23)19(16)22/h6-12,14H,13H2,1-5H3/t14?,21-,27?/m1/s1.
What are the key properties of N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide?
N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide has a molecular weight of 470.86 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide is sourced from PubChem (CID 156855615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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