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

C17H17N3O7S — CID 10501546

IUPAC(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H17N3O7S/c1-27-14-4-6-15(7-5-14)28(25,26)19-10-12-8-13(20(23)24)3-2-11(12)9-16(19)17(21)18-22/h2-8,16,22H,9-10H2,1H3,(H,18,21)/t16-/m1/s1
InChIKeyCCOMNSWISYQLEX-MRXNPFEDSA-N
MW407.40 g/mol
LogP1.22
Rot. Bonds5

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

(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10501546) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10501546
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H17N3O7S/c1-27-14-4-6-15(7-5-14)28(25,26)19-10-12-8-13(20(23)24)3-2-11(12)9-16(19)17(21)18-22/h2-8,16,22H,9-10H2,1H3,(H,18,21)/t16-/m1/s1
InChIKeyCCOMNSWISYQLEX-MRXNPFEDSA-N
XLogP1.22
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-Hydroxy-2-[(4-methoxy-benzenesulfonyl)-(4-nitro-benzyl)-amino]-acetamide
CID 10500886
Hydroxamate 33
CID 10810684
N-Hydroxy-2-[(4-methoxy-benzenesulfonyl)-(4-nitro-benzyl)-amino]-propionamide
CID 23645536
(R)-7-Amino-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 9821077
(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
(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)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10501546) is (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CCOMNSWISYQLEX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17N3O7S/c1-27-14-4-6-15(7-5-14)28(25,26)19-10-12-8-13(20(23)24)3-2-11(12)9-16(19)17(21)18-22/h2-8,16,22H,9-10H2,1H3,(H,18,21)/t16-/m1/s1.
What are the key properties of (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 407.40 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10501546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).