[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone

C19H21BrN2O4S2 — CID 41322133

IUPAC[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone
SMILESC[C@@H]1c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)c2O[C@@H]1C
InChIInChI=1S/C19H21BrN2O4S2/c1-12-13(2)26-18-14(12)4-3-5-15(18)19(23)21-8-10-22(11-9-21)28(24,25)17-7-6-16(20)27-17/h3-7,12-13H,8-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyRNOMPZDWQCQYEH-QWHCGFSZSA-N
MW485.43 g/mol
LogP3.54
Rot. Bonds3

About [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone

[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone (PubChem CID 41322133) has the molecular formula C19H21BrN2O4S2 and a molecular weight of 485.43 g/mol. Its IUPAC name is [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone.

Molecular Properties

Compound Name[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone
PubChem CID41322133
Molecular FormulaC19H21BrN2O4S2
Molecular Weight485.43 g/mol
Exact Mass484.01
IUPAC Name[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone
SMILESC[C@@H]1c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)c2O[C@@H]1C
InChIInChI=1S/C19H21BrN2O4S2/c1-12-13(2)26-18-14(12)4-3-5-15(18)19(23)21-8-10-22(11-9-21)28(24,25)17-7-6-16(20)27-17/h3-7,12-13H,8-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyRNOMPZDWQCQYEH-QWHCGFSZSA-N
XLogP3.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone with MolForge

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Related Compounds

1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55819181
(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 18097802
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 32581697
(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 42897286
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
N-(2-bromophenyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 17217969
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(5-bromothiophen-2-yl)sulfonyl-4-(9H-fluoren-9-yl)piperazine
CID 6735081
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 6737075
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 166406230

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone?
The IUPAC name of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone (CID 41322133) is [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone.
What is the SMILES notation for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone?
The canonical SMILES for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone is C[C@@H]1c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)c2O[C@@H]1C.
What is the InChIKey of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone?
The InChIKey is RNOMPZDWQCQYEH-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H21BrN2O4S2/c1-12-13(2)26-18-14(12)4-3-5-15(18)19(23)21-8-10-22(11-9-21)28(24,25)17-7-6-16(20)27-17/h3-7,12-13H,8-11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone?
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone has a molecular weight of 485.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone is sourced from PubChem (CID 41322133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).