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

C24H23N3O6S — CID 23523905

IUPACbenzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
SMILESO=C(Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1)OCc1ccccc1
InChIInChI=1S/C24H23N3O6S/c28-23(26-30)22-14-18-8-4-5-9-19(18)15-27(22)34(31,32)21-12-10-20(11-13-21)25-24(29)33-16-17-6-2-1-3-7-17/h1-13,22,30H,14-16H2,(H,25,29)(H,26,28)
InChIKeyIKSAVMPIZWWMKE-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.06
Rot. Bonds6

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

benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate (PubChem CID 23523905) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
PubChem CID23523905
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Namebenzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
SMILESO=C(Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1)OCc1ccccc1
InChIInChI=1S/C24H23N3O6S/c28-23(26-30)22-14-18-8-4-5-9-19(18)15-27(22)34(31,32)21-12-10-20(11-13-21)25-24(29)33-16-17-6-2-1-3-7-17/h1-13,22,30H,14-16H2,(H,25,29)(H,26,28)
InChIKeyIKSAVMPIZWWMKE-UHFFFAOYSA-N
XLogP3.06
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
CID 162647484
[4-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid benzyl ester
CID 10696122
[3-(3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid ethyl ester
CID 23523910
[4-(3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid ethyl ester
CID 23523911
2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523914
[3-(3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid 4-methoxy-phenyl ester
CID 44359537
(2-Methylphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954116
Naphthalen-1-ylmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954117
(3R)-2-(4-acetamidophenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10548378
(1-{4-[(N-Guanidino)-sulfamoyl]-phenylcarbamoyl}-2-phenyl-ethyl)-carbamic acid benzyl ester
CID 10625525
[3-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-carbamic acid 4-methoxy-phenyl ester
CID 10672918
(1-{4-[(Amino-methoxy-methylene)-sulfamoyl]-phenylcarbamoyl}-2-phenyl-ethyl)-carbamic acid benzyl ester
CID 10744295

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate (CID 23523905) is benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate is O=C(Nc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
The InChIKey is IKSAVMPIZWWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c28-23(26-30)22-14-18-8-4-5-9-19(18)15-27(22)34(31,32)21-12-10-20(11-13-21)25-24(29)33-16-17-6-2-1-3-7-17/h1-13,22,30H,14-16H2,(H,25,29)(H,26,28).
What are the key properties of benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate?
benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate has a molecular weight of 481.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate is sourced from PubChem (CID 23523905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).