(4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate

C24H23N3O7S — CID 10672918

IUPAC(4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
SMILESCOc1ccc(OC(=O)Nc2cccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)c2)cc1
InChIInChI=1S/C24H23N3O7S/c1-33-19-9-11-20(12-10-19)34-24(29)25-18-7-4-8-21(14-18)35(31,32)27-15-17-6-3-2-5-16(17)13-22(27)23(28)26-30/h2-12,14,22,30H,13,15H2,1H3,(H,25,29)(H,26,28)/t22-/m1/s1
InChIKeyIGJDRNDPWLIBBQ-JOCHJYFZSA-N
MW497.53 g/mol
LogP2.93
Rot. Bonds6

About (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate

(4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate (PubChem CID 10672918) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
PubChem CID10672918
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name(4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
SMILESCOc1ccc(OC(=O)Nc2cccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)c2)cc1
InChIInChI=1S/C24H23N3O7S/c1-33-19-9-11-20(12-10-19)34-24(29)25-18-7-4-8-21(14-18)35(31,32)27-15-17-6-3-2-5-16(17)13-22(27)23(28)26-30/h2-12,14,22,30H,13,15H2,1H3,(H,25,29)(H,26,28)/t22-/m1/s1
InChIKeyIGJDRNDPWLIBBQ-JOCHJYFZSA-N
XLogP2.93
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate with MolForge

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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-(4-Dimethylamino-phenoxy)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydroxyamide
CID 10600327
[4-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid benzyl ester
CID 10696122
[4-(3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid benzyl ester
CID 23523905
[3-(3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid 4-methoxy-phenyl ester
CID 44359537
(2S)-2-[[2-[4-(3-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 141759420
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
CID 155515893
2-[(3,4-dimethoxyphenyl)sulfonyl]-N-(3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 3689716
(3R)-7-amino-N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10863084
2-[carboxymethyl-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]acetic acid
CID 10885510
[(R)-3-Hydroxycarbamoyl-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-7-yl]-carbamic acid tert-butyl ester
CID 11798825

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The IUPAC name of (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate (CID 10672918) is (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The canonical SMILES for (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate is COc1ccc(OC(=O)Nc2cccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The InChIKey is IGJDRNDPWLIBBQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-33-19-9-11-20(12-10-19)34-24(29)25-18-7-4-8-21(14-18)35(31,32)27-15-17-6-3-2-5-16(17)13-22(27)23(28)26-30/h2-12,14,22,30H,13,15H2,1H3,(H,25,29)(H,26,28)/t22-/m1/s1.
What are the key properties of (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
(4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate has a molecular weight of 497.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) N-[3-[[(3R)-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate is sourced from PubChem (CID 10672918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).