(3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H21N3O5S — CID 10863084

IUPAC(3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Oc3ccccc3)cc1)[C@@H](C(=O)NO)C2
InChIInChI=1S/C22H21N3O5S/c23-17-7-6-15-13-21(22(26)24-27)25(14-16(15)12-17)31(28,29)20-10-8-19(9-11-20)30-18-4-2-1-3-5-18/h1-12,21,27H,13-14,23H2,(H,24,26)/t21-/m1/s1
InChIKeyFOFYYRYASCXCTI-OAQYLSRUSA-N
MW439.49 g/mol
LogP2.68
Rot. Bonds5

About (3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10863084) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is (3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10863084
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name(3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Oc3ccccc3)cc1)[C@@H](C(=O)NO)C2
InChIInChI=1S/C22H21N3O5S/c23-17-7-6-15-13-21(22(26)24-27)25(14-16(15)12-17)31(28,29)20-10-8-19(9-11-20)30-18-4-2-1-3-5-18/h1-12,21,27H,13-14,23H2,(H,24,26)/t21-/m1/s1
InChIKeyFOFYYRYASCXCTI-OAQYLSRUSA-N
XLogP2.68
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-7-Amino-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 9821077
2-(2-(4-ethoxy-N-(4-methoxyphenyl)phenylsulfonamido)acetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 10208363
(R)-2-(4-Methoxy-benzenesulfonyl)-7-nitro-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10501546
(R)-2-[4-(4-Dimethylamino-phenoxy)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10600327
(R)-2-(4-Phenoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10717210
Mmp-8 inhibitor i
CID 10761128
2-(2-(2-(4-ethoxy-N-p-tolylphenylsulfonamido)acetyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetamide
CID 11519251
2-(2-(2-(4-ethoxy-N-(4-methoxyphenyl)phenylsulfonamido)acetyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetamide
CID 11692335
(S)-2-(4-Methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 11792994
N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 15379727
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22642544
2-(4-But-2-ynyloxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid hydroxyamide
CID 44326036

Frequently Asked Questions

What is the IUPAC name of (3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10863084) is (3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Oc3ccccc3)cc1)[C@@H](C(=O)NO)C2.
What is the InChIKey of (3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FOFYYRYASCXCTI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21N3O5S/c23-17-7-6-15-13-21(22(26)24-27)25(14-16(15)12-17)31(28,29)20-10-8-19(9-11-20)30-18-4-2-1-3-5-18/h1-12,21,27H,13-14,23H2,(H,24,26)/t21-/m1/s1.
What are the key properties of (3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10863084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).