(3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H18N2O6S3 — CID 10624487

IUPAC(3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C20H18N2O6S3/c23-20(21-24)18-10-14-6-4-5-7-15(14)12-22(18)31(27,28)19-11-17(13-29-19)30(25,26)16-8-2-1-3-9-16/h1-9,11,13,18,24H,10,12H2,(H,21,23)/t18-/m1/s1
InChIKeyBAAHKTZFKMCWLC-GOSISDBHSA-N
MW478.57 g/mol
LogP2.20
Rot. Bonds5

About (3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10624487) has the molecular formula C20H18N2O6S3 and a molecular weight of 478.57 g/mol. Its IUPAC name is (3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10624487
Molecular FormulaC20H18N2O6S3
Molecular Weight478.57 g/mol
Exact Mass478.03
IUPAC Name(3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C20H18N2O6S3/c23-20(21-24)18-10-14-6-4-5-7-15(14)12-22(18)31(27,28)19-11-17(13-29-19)30(25,26)16-8-2-1-3-9-16/h1-9,11,13,18,24H,10,12H2,(H,21,23)/t18-/m1/s1
InChIKeyBAAHKTZFKMCWLC-GOSISDBHSA-N
XLogP2.20
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10624487) is (3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1.
What is the InChIKey of (3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BAAHKTZFKMCWLC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18N2O6S3/c23-20(21-24)18-10-14-6-4-5-7-15(14)12-22(18)31(27,28)19-11-17(13-29-19)30(25,26)16-8-2-1-3-9-16/h1-9,11,13,18,24H,10,12H2,(H,21,23)/t18-/m1/s1.
What are the key properties of (3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10624487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).