N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide

About N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide

N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide (PubChem CID 87283613) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide.

Molecular Properties

Compound Name	N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide
PubChem CID	87283613
Molecular Formula	C25H34BrN3O4S
Molecular Weight	552.54 g/mol
Exact Mass	551.15
IUPAC Name	N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide
SMILES	Br.[H]/N=C1/c2cc(NS(C)(=O)=O)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI	InChI=1S/C25H33N3O4S.BrH/c1-24(2,3)19-10-16(11-20(22(19)30)25(4,5)6)21(29)14-28-13-15-8-9-17(27-33(7,31)32)12-18(15)23(28)26;/h8-12,26-27,30H,13-14H2,1-7H3;1H/b26-23-;
InChIKey	IBMQNVVOKIMZKU-NYIQPMNJSA-N
XLogP	4.96
TPSA	110.56 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide?

The IUPAC name of N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide (CID 87283613) is N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide.

What is the SMILES notation for N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide?

The canonical SMILES for N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide is Br.[H]/N=C1/c2cc(NS(C)(=O)=O)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide?

The InChIKey is IBMQNVVOKIMZKU-NYIQPMNJSA-N. The full InChI is InChI=1S/C25H33N3O4S.BrH/c1-24(2,3)19-10-16(11-20(22(19)30)25(4,5)6)21(29)14-28-13-15-8-9-17(27-33(7,31)32)12-18(15)23(28)26;/h8-12,26-27,30H,13-14H2,1-7H3;1H/b26-23-;.

What are the key properties of N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide?

N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide has a molecular weight of 552.54 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide is sourced from PubChem (CID 87283613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).