(3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H20FN3O4S — CID 10527121

IUPAC(3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)NO)C2
InChIInChI=1S/C22H20FN3O4S/c23-18-6-1-14(2-7-18)15-4-9-20(10-5-15)31(29,30)26-13-17-11-19(24)8-3-16(17)12-21(26)22(27)25-28/h1-11,21,28H,12-13,24H2,(H,25,27)/t21-/m1/s1
InChIKeyBYJSIHNQXBCYBX-OAQYLSRUSA-N
MW441.48 g/mol
LogP2.70
Rot. Bonds4

About (3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10527121) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is (3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10527121
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name(3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)NO)C2
InChIInChI=1S/C22H20FN3O4S/c23-18-6-1-14(2-7-18)15-4-9-20(10-5-15)31(29,30)26-13-17-11-19(24)8-3-16(17)12-21(26)22(27)25-28/h1-11,21,28H,12-13,24H2,(H,25,27)/t21-/m1/s1
InChIKeyBYJSIHNQXBCYBX-OAQYLSRUSA-N
XLogP2.70
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11797863
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(2R)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 141017724
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652
(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2904268

Frequently Asked Questions

What is the IUPAC name of (3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10527121) is (3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)NO)C2.
What is the InChIKey of (3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BYJSIHNQXBCYBX-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c23-18-6-1-14(2-7-18)15-4-9-20(10-5-15)31(29,30)26-13-17-11-19(24)8-3-16(17)12-21(26)22(27)25-28/h1-11,21,28H,12-13,24H2,(H,25,27)/t21-/m1/s1.
What are the key properties of (3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-amino-2-[4-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10527121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).