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

C17H17N3O7S — CID 22642544

IUPACN-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3CC2C(=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)
InChIKeyCCOMNSWISYQLEX-UHFFFAOYSA-N
MW407.40 g/mol
LogP1.22
Rot. Bonds5

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

N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 22642544) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID22642544
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC NameN-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3CC2C(=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)
InChIKeyCCOMNSWISYQLEX-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 22642544) is N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3CC2C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CCOMNSWISYQLEX-UHFFFAOYSA-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).
What are the key properties of N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide?
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 N-hydroxy-2-(4-methoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 22642544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).