3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate

C23H28N2O7S2 — CID 19860702

IUPAC3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate
SMILESCc1ccc(S(=O)(=O)N(CCCCN2C(=O)c3ccccc3C2=O)CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C23H28N2O7S2/c1-18-10-12-19(13-11-18)34(30,31)24(15-7-17-32-33(2,28)29)14-5-6-16-25-22(26)20-8-3-4-9-21(20)23(25)27/h3-4,8-13H,5-7,14-17H2,1-2H3
InChIKeyLEGUTBDQLMKFFF-UHFFFAOYSA-N
MW508.62 g/mol
LogP2.43
Rot. Bonds12

About 3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate

3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate (PubChem CID 19860702) has the molecular formula C23H28N2O7S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate
PubChem CID19860702
Molecular FormulaC23H28N2O7S2
Molecular Weight508.62 g/mol
Exact Mass508.13
IUPAC Name3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate
SMILESCc1ccc(S(=O)(=O)N(CCCCN2C(=O)c3ccccc3C2=O)CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C23H28N2O7S2/c1-18-10-12-19(13-11-18)34(30,31)24(15-7-17-32-33(2,28)29)14-5-6-16-25-22(26)20-8-3-4-9-21(20)23(25)27/h3-4,8-13H,5-7,14-17H2,1-2H3
InChIKeyLEGUTBDQLMKFFF-UHFFFAOYSA-N
XLogP2.43
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate
CID 23242814
methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 594753
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 11813935
N-[[3,5-bis[[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]methyl]-2,4,6-trimethylphenyl]methyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide
CID 10510561
N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
CID 21288463
3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219033
N-[4-(dibutylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3347715
sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione
CID 130234058
3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
CID 110504539
4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 31437953
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione
CID 173377478

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate?
The IUPAC name of 3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate (CID 19860702) is 3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate.
What is the SMILES notation for 3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate?
The canonical SMILES for 3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate is Cc1ccc(S(=O)(=O)N(CCCCN2C(=O)c3ccccc3C2=O)CCCOS(C)(=O)=O)cc1.
What is the InChIKey of 3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate?
The InChIKey is LEGUTBDQLMKFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S2/c1-18-10-12-19(13-11-18)34(30,31)24(15-7-17-32-33(2,28)29)14-5-6-16-25-22(26)20-8-3-4-9-21(20)23(25)27/h3-4,8-13H,5-7,14-17H2,1-2H3.
What are the key properties of 3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate?
3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate has a molecular weight of 508.62 g/mol, XLogP of 2.43, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate is sourced from PubChem (CID 19860702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).