2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride

C26H36ClN3O4S — CID 87284260

IUPAC2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride
SMILESCl.[H]/N=C1/c2cc(S(=O)(=O)N(C)C)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H35N3O4S.ClH/c1-25(2,3)20-11-17(12-21(23(20)31)26(4,5)6)22(30)15-29-14-16-9-10-18(13-19(16)24(29)27)34(32,33)28(7)8;/h9-13,27,31H,14-15H2,1-8H3;1H/b27-24-;
InChIKeyFWJTWBIYCPFQLM-XLKZBTFOSA-N
MW522.11 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride

2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride (PubChem CID 87284260) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride
PubChem CID87284260
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC Name2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride
SMILESCl.[H]/N=C1/c2cc(S(=O)(=O)N(C)C)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H35N3O4S.ClH/c1-25(2,3)20-11-17(12-21(23(20)31)26(4,5)6)22(30)15-29-14-16-9-10-18(13-19(16)24(29)27)34(32,33)28(7)8;/h9-13,27,31H,14-15H2,1-8H3;1H/b27-24-;
InChIKeyFWJTWBIYCPFQLM-XLKZBTFOSA-N
XLogP4.68
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide
CID 87283613
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide
CID 87841619
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide
CID 87284411
2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide
CID 87284409
[2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate
CID 87284455
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide
CID 87284163
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 87284604
4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284657
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride
CID 87283919
2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide
CID 87283894
2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid
CID 87284786
2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride
CID 161257005

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride?
The IUPAC name of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride (CID 87284260) is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride.
What is the SMILES notation for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride?
The canonical SMILES for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride is Cl.[H]/N=C1/c2cc(S(=O)(=O)N(C)C)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride?
The InChIKey is FWJTWBIYCPFQLM-XLKZBTFOSA-N. The full InChI is InChI=1S/C26H35N3O4S.ClH/c1-25(2,3)20-11-17(12-21(23(20)31)26(4,5)6)22(30)15-29-14-16-9-10-18(13-19(16)24(29)27)34(32,33)28(7)8;/h9-13,27,31H,14-15H2,1-8H3;1H/b27-24-;.
What are the key properties of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride?
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride has a molecular weight of 522.11 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride is sourced from PubChem (CID 87284260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).