(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C14H12Br2N2O4S2 — CID 10577196

IUPAC(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H12Br2N2O4S2/c15-10-6-12(23-13(10)16)24(21,22)18-7-9-4-2-1-3-8(9)5-11(18)14(19)17-20/h1-4,6,11,20H,5,7H2,(H,17,19)/t11-/m1/s1
InChIKeyYOFBHXUFTFPQDW-LLVKDONJSA-N
MW496.20 g/mol
LogP2.89
Rot. Bonds3

About (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10577196) has the molecular formula C14H12Br2N2O4S2 and a molecular weight of 496.20 g/mol. Its IUPAC name is (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10577196
Molecular FormulaC14H12Br2N2O4S2
Molecular Weight496.20 g/mol
Exact Mass493.86
IUPAC Name(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H12Br2N2O4S2/c15-10-6-12(23-13(10)16)24(21,22)18-7-9-4-2-1-3-8(9)5-11(18)14(19)17-20/h1-4,6,11,20H,5,7H2,(H,17,19)/t11-/m1/s1
InChIKeyYOFBHXUFTFPQDW-LLVKDONJSA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.20
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-Thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 2938689
N-methyl-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 4013980
(3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10925792
2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44359662
(3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53328860
(3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10624487
2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44359676
4-(5-Bromothiophen-2-yl)sulfonyl-3-(2-fluorophenyl)piperazin-2-one
CID 110657126
2-{1-[(5-Bromothiophen-2-yl)sulfonyl]pyrrolidine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 24662237
(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 712804
(3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 712805
(3S)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 712806

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10577196) is (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YOFBHXUFTFPQDW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H12Br2N2O4S2/c15-10-6-12(23-13(10)16)24(21,22)18-7-9-4-2-1-3-8(9)5-11(18)14(19)17-20/h1-4,6,11,20H,5,7H2,(H,17,19)/t11-/m1/s1.
What are the key properties of (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 496.20 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10577196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).