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

C20H23BrClNO2S — CID 156855875

IUPACN-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2Br)O1
InChIInChI=1S/C20H23BrClNO2S/c1-13(23-26(24)19(2,3)4)20(14-8-6-5-7-9-14)12-15-17(25-20)11-10-16(22)18(15)21/h5-11,13,23H,12H2,1-4H3/t13?,20-,26?/m1/s1
InChIKeyPRIMJNAQRPOKRF-CGZXLMPCSA-N
MW456.83 g/mol
LogP5.37
Rot. Bonds4

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

N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 156855875) has the molecular formula C20H23BrClNO2S and a molecular weight of 456.83 g/mol. Its IUPAC name is N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID156855875
Molecular FormulaC20H23BrClNO2S
Molecular Weight456.83 g/mol
Exact Mass455.03
IUPAC NameN-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2Br)O1
InChIInChI=1S/C20H23BrClNO2S/c1-13(23-26(24)19(2,3)4)20(14-8-6-5-7-9-14)12-15-17(25-20)11-10-16(22)18(15)21/h5-11,13,23H,12H2,1-4H3/t13?,20-,26?/m1/s1
InChIKeyPRIMJNAQRPOKRF-CGZXLMPCSA-N
XLogP5.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.83
LogP ≤ 55.37
H-Bond Donors ≤ 51
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]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 156855875) is N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide is CC(NS(=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]-2-methylpropane-2-sulfinamide?
The InChIKey is PRIMJNAQRPOKRF-CGZXLMPCSA-N. The full InChI is InChI=1S/C20H23BrClNO2S/c1-13(23-26(24)19(2,3)4)20(14-8-6-5-7-9-14)12-15-17(25-20)11-10-16(22)18(15)21/h5-11,13,23H,12H2,1-4H3/t13?,20-,26?/m1/s1.
What are the key properties of N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide?
N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 456.83 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 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]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156855875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).