2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide

About 2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide

2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide (PubChem CID 87284488) has the molecular formula C26H35BrN4O6S and a molecular weight of 611.56 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

Compound Name	2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide
PubChem CID	87284488
Molecular Formula	C26H35BrN4O6S
Molecular Weight	611.56 g/mol
Exact Mass	610.15
IUPAC Name	2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide
SMILES	Br.[H]/N=C1/c2cc(OCC)c(C(=O)NC)cc2CN1CC(=O)c1cc(N(C)S(C)(=O)=O)c(O)c(C(C)(C)C)c1
InChI	InChI=1S/C26H34N4O6S.BrH/c1-8-36-22-12-17-16(9-18(22)25(33)28-5)13-30(24(17)27)14-21(31)15-10-19(26(2,3)4)23(32)20(11-15)29(6)37(7,34)35;/h9-12,27,32H,8,13-14H2,1-7H3,(H,28,33);1H/b27-24-;
InChIKey	OYZAGYJUUHTJBI-XLKZBTFOSA-N
XLogP	3.45
TPSA	140.10 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide?

The IUPAC name of 2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide (CID 87284488) is 2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide.

What is the SMILES notation for 2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide?

The canonical SMILES for 2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide is Br.[H]/N=C1/c2cc(OCC)c(C(=O)NC)cc2CN1CC(=O)c1cc(N(C)S(C)(=O)=O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide?

The InChIKey is OYZAGYJUUHTJBI-XLKZBTFOSA-N. The full InChI is InChI=1S/C26H34N4O6S.BrH/c1-8-36-22-12-17-16(9-18(22)25(33)28-5)13-30(24(17)27)14-21(31)15-10-19(26(2,3)4)23(32)20(11-15)29(6)37(7,34)35;/h9-12,27,32H,8,13-14H2,1-7H3,(H,28,33);1H/b27-24-;.

What are the key properties of 2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide?

2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 611.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 87284488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).