N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide

C22H24BrClFNO4S — CID 156855887

IUPACN-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC(CC1CO1)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C22H24BrClFNO4S/c1-21(2,3)31(27,28)26-18(9-14-12-29-14)22(13-7-5-4-6-8-13)11-15-17(30-22)10-16(25)20(24)19(15)23/h4-8,10,14,18,26H,9,11-12H2,1-3H3/t14?,18?,22-/m0/s1
InChIKeyOMVCHOLONQRYQA-LKFRDORASA-N
MW532.86 g/mol
LogP4.95
Rot. Bonds6

About N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide

N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide (PubChem CID 156855887) has the molecular formula C22H24BrClFNO4S and a molecular weight of 532.86 g/mol. Its IUPAC name is N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide
PubChem CID156855887
Molecular FormulaC22H24BrClFNO4S
Molecular Weight532.86 g/mol
Exact Mass531.03
IUPAC NameN-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC(CC1CO1)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C22H24BrClFNO4S/c1-21(2,3)31(27,28)26-18(9-14-12-29-14)22(13-7-5-4-6-8-13)11-15-17(30-22)10-16(25)20(24)19(15)23/h4-8,10,14,18,26H,9,11-12H2,1-3H3/t14?,18?,22-/m0/s1
InChIKeyOMVCHOLONQRYQA-LKFRDORASA-N
XLogP4.95
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.86
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-1-tert-butylsulfonyl-3-methylpyrrolidin-3-ol
CID 166749176
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156855573
tert-butyl 3-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)morpholine-4-carboxylate
CID 166749143
tert-butyl (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533
N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 156855875
N-[1-[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]ethyl]-N,2-dimethylpropane-2-sulfinamide
CID 156855615
7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one
CID 156855785
methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068324
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylic acid
CID 166749242
tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate
CID 166755679
tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate
CID 156856056
(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol
CID 156856084

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide (CID 156855887) is N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NC(CC1CO1)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1.
What is the InChIKey of N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide?
The InChIKey is OMVCHOLONQRYQA-LKFRDORASA-N. The full InChI is InChI=1S/C22H24BrClFNO4S/c1-21(2,3)31(27,28)26-18(9-14-12-29-14)22(13-7-5-4-6-8-13)11-15-17(30-22)10-16(25)20(24)19(15)23/h4-8,10,14,18,26H,9,11-12H2,1-3H3/t14?,18?,22-/m0/s1.
What are the key properties of N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide?
N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide has a molecular weight of 532.86 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2-(oxiran-2-yl)ethyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 156855887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).