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

C22H21N3O5S2 — CID 10576366

IUPAC(3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCc1csc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1)c1ccccc1
InChIInChI=1S/C22H21N3O5S2/c26-21(16-6-2-1-3-7-16)23-12-15-10-20(31-14-15)32(29,30)25-13-18-9-5-4-8-17(18)11-19(25)22(27)24-28/h1-10,14,19,28H,11-13H2,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKeyIMRWXXAPWNPDGA-LJQANCHMSA-N
MW471.56 g/mol
LogP2.30
Rot. Bonds6

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

(3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10576366) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10576366
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name(3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCc1csc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1)c1ccccc1
InChIInChI=1S/C22H21N3O5S2/c26-21(16-6-2-1-3-7-16)23-12-15-10-20(31-14-15)32(29,30)25-13-18-9-5-4-8-17(18)11-19(25)22(27)24-28/h1-10,14,19,28H,11-13H2,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKeyIMRWXXAPWNPDGA-LJQANCHMSA-N
XLogP2.30
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10576366) is (3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCc1csc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1)c1ccccc1.
What is the InChIKey of (3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IMRWXXAPWNPDGA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c26-21(16-6-2-1-3-7-16)23-12-15-10-20(31-14-15)32(29,30)25-13-18-9-5-4-8-17(18)11-19(25)22(27)24-28/h1-10,14,19,28H,11-13H2,(H,23,26)(H,24,27)/t19-/m1/s1.
What are the key properties of (3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10576366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).