5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole

C23H28N2O6S — CID 126505956

IUPAC5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole
SMILESCOC(=O)c1ccc(CCN(c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)S(=O)O)cc1
InChIInChI=1S/C23H28N2O6S/c1-23(2,3)31-22(27)24-14-18-9-10-20(13-19(18)15-24)25(32(28)29)12-11-16-5-7-17(8-6-16)21(26)30-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,29)
InChIKeyJZFUTXJANIQZNE-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.91
Rot. Bonds6

About 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole

5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole (PubChem CID 126505956) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole
PubChem CID126505956
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole
SMILESCOC(=O)c1ccc(CCN(c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)S(=O)O)cc1
InChIInChI=1S/C23H28N2O6S/c1-23(2,3)31-22(27)24-14-18-9-10-20(13-19(18)15-24)25(32(28)29)12-11-16-5-7-17(8-6-16)21(26)30-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,29)
InChIKeyJZFUTXJANIQZNE-UHFFFAOYSA-N
XLogP3.91
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole with MolForge

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Related Compounds

tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate
CID 175321418
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
CID 177238690
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
CID 144914031
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
CID 170334114
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole?
The IUPAC name of 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole (CID 126505956) is 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole.
What is the SMILES notation for 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole?
The canonical SMILES for 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole is COC(=O)c1ccc(CCN(c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)S(=O)O)cc1.
What is the InChIKey of 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole?
The InChIKey is JZFUTXJANIQZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-23(2,3)31-22(27)24-14-18-9-10-20(13-19(18)15-24)25(32(28)29)12-11-16-5-7-17(8-6-16)21(26)30-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,29).
What are the key properties of 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole?
5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole has a molecular weight of 460.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxycarbonylphenyl)ethyl-sulfinoamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole is sourced from PubChem (CID 126505956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).