2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride

C31H41Cl2N5O14S2 — CID 159273931

IUPAC2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NS(=O)(=O)CCCON1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)NS(=O)(=O)Cl.Cl.NCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H20N2O7S.C10H10N2O3.C5H10ClNO4S.ClH/c1-16(2,3)25-15(21)17-26(22,23)10-6-9-24-18-13(19)11-7-4-5-8-12(11)14(18)20;11-5-6-15-12-9(13)7-3-1-2-4-8(7)10(12)14;1-5(2,3)11-4(8)7-12(6,9)10;/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,21);1-4H,5-6,11H2;1-3H3,(H,7,8);1H
InChIKeyFMJUZVQQWRYMLY-UHFFFAOYSA-N
MW842.73 g/mol
LogP3.05
Rot. Bonds10

About 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride

2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride (PubChem CID 159273931) has the molecular formula C31H41Cl2N5O14S2 and a molecular weight of 842.73 g/mol. Its IUPAC name is 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride
PubChem CID159273931
Molecular FormulaC31H41Cl2N5O14S2
Molecular Weight842.73 g/mol
Exact Mass841.15
IUPAC Name2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NS(=O)(=O)CCCON1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)NS(=O)(=O)Cl.Cl.NCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H20N2O7S.C10H10N2O3.C5H10ClNO4S.ClH/c1-16(2,3)25-15(21)17-26(22,23)10-6-9-24-18-13(19)11-7-4-5-8-12(11)14(18)20;11-5-6-15-12-9(13)7-3-1-2-4-8(7)10(12)14;1-5(2,3)11-4(8)7-12(6,9)10;/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,21);1-4H,5-6,11H2;1-3H3,(H,7,8);1H
InChIKeyFMJUZVQQWRYMLY-UHFFFAOYSA-N
XLogP3.05
TPSA264.18 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.73
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride?
The IUPAC name of 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride (CID 159273931) is 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride.
What is the SMILES notation for 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride?
The canonical SMILES for 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NS(=O)(=O)CCCON1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)NS(=O)(=O)Cl.Cl.NCCON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride?
The InChIKey is FMJUZVQQWRYMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7S.C10H10N2O3.C5H10ClNO4S.ClH/c1-16(2,3)25-15(21)17-26(22,23)10-6-9-24-18-13(19)11-7-4-5-8-12(11)14(18)20;11-5-6-15-12-9(13)7-3-1-2-4-8(7)10(12)14;1-5(2,3)11-4(8)7-12(6,9)10;/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,21);1-4H,5-6,11H2;1-3H3,(H,7,8);1H.
What are the key properties of 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride?
2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride has a molecular weight of 842.73 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride is sourced from PubChem (CID 159273931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).