(3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C14H14N2O4S2 — CID 10925792

IUPAC(3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C14H14N2O4S2/c17-14(15-18)12-8-10-4-1-2-5-11(10)9-16(12)22(19,20)13-6-3-7-21-13/h1-7,12,18H,8-9H2,(H,15,17)/t12-/m1/s1
InChIKeyKWOYGQBUFPORRL-GFCCVEGCSA-N
MW338.41 g/mol
LogP1.37
Rot. Bonds3

About (3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10925792) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10925792
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name(3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C14H14N2O4S2/c17-14(15-18)12-8-10-4-1-2-5-11(10)9-16(12)22(19,20)13-6-3-7-21-13/h1-7,12,18H,8-9H2,(H,15,17)/t12-/m1/s1
InChIKeyKWOYGQBUFPORRL-GFCCVEGCSA-N
XLogP1.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.37
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
4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)thiophene-2-carboxamide
CID 6486036
2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 16298387
2-Benzenesulfonyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10336856
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
Azepan-1-yl-[2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647556
Ethyl ({[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)acetate
CID 2937314
N-methyl-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 4013980
(3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10576366
(3R)-2-(4,5-dibromothiophen-2-yl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10577196
N1-(2-methylbenzyl)-N2-(2-(1-(thiophen-2-ylsulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 18574476
2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44359497

Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10925792) is (3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of (3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KWOYGQBUFPORRL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c17-14(15-18)12-8-10-4-1-2-5-11(10)9-16(12)22(19,20)13-6-3-7-21-13/h1-7,12,18H,8-9H2,(H,15,17)/t12-/m1/s1.
What are the key properties of (3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10925792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).