tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate

C42H44N4O9S2 — CID 158082777

IUPACtert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate
SMILESCc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2c[n+]([O-])cc3ccccc23)cc1.Cc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cncc3ccccc23)cc1
InChIInChI=1S/C21H22N2O5S.C21H22N2O4S/c1-15-9-11-17(12-10-15)29(26,27)23(20(24)28-21(2,3)4)19-14-22(25)13-16-7-5-6-8-18(16)19;1-15-9-11-17(12-10-15)28(25,26)23(20(24)27-21(2,3)4)19-14-22-13-16-7-5-6-8-18(16)19/h5-14H,1-4H3;5-14H,1-4H3
InChIKeyFNDSMUJJLDEEIJ-UHFFFAOYSA-N
MW812.97 g/mol
LogP8.59
Rot. Bonds6

About tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate

tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate (PubChem CID 158082777) has the molecular formula C42H44N4O9S2 and a molecular weight of 812.97 g/mol. Its IUPAC name is tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate
PubChem CID158082777
Molecular FormulaC42H44N4O9S2
Molecular Weight812.97 g/mol
Exact Mass812.25
IUPAC Nametert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate
SMILESCc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2c[n+]([O-])cc3ccccc23)cc1.Cc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cncc3ccccc23)cc1
InChIInChI=1S/C21H22N2O5S.C21H22N2O4S/c1-15-9-11-17(12-10-15)29(26,27)23(20(24)28-21(2,3)4)19-14-22(25)13-16-7-5-6-8-18(16)19;1-15-9-11-17(12-10-15)28(25,26)23(20(24)27-21(2,3)4)19-14-22-13-16-7-5-6-8-18(16)19/h5-14H,1-4H3;5-14H,1-4H3
InChIKeyFNDSMUJJLDEEIJ-UHFFFAOYSA-N
XLogP8.59
TPSA167.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 70074555
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl N-(4-methylphenyl)-N-(2-methylphenyl)sulfonylcarbamate
CID 11089738
2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid
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tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate
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tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate
CID 67189391
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
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tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 175301075
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate?
The IUPAC name of tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate (CID 158082777) is tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate?
The canonical SMILES for tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate is Cc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2c[n+]([O-])cc3ccccc23)cc1.Cc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cncc3ccccc23)cc1.
What is the InChIKey of tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate?
The InChIKey is FNDSMUJJLDEEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S.C21H22N2O4S/c1-15-9-11-17(12-10-15)29(26,27)23(20(24)28-21(2,3)4)19-14-22(25)13-16-7-5-6-8-18(16)19;1-15-9-11-17(12-10-15)28(25,26)23(20(24)27-21(2,3)4)19-14-22-13-16-7-5-6-8-18(16)19/h5-14H,1-4H3;5-14H,1-4H3.
What are the key properties of tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate?
tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate has a molecular weight of 812.97 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-isoquinolin-4-yl-N-(4-methylphenyl)sulfonylcarbamate;tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-oxidoisoquinolin-2-ium-4-yl)carbamate is sourced from PubChem (CID 158082777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).