3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

C23H31NO6S2 — CID 55821584

IUPAC3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCCCS(=O)(=O)c2ccccc2)c(C)c1C
InChIInChI=1S/C23H31NO6S2/c1-16-17(2)19(4)23(20(5)18(16)3)32(28,29)24-13-12-22(25)30-14-9-15-31(26,27)21-10-7-6-8-11-21/h6-8,10-11,24H,9,12-15H2,1-5H3
InChIKeyTVVFRIZKVRZNCC-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.30
Rot. Bonds10

About 3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (PubChem CID 55821584) has the molecular formula C23H31NO6S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
PubChem CID55821584
Molecular FormulaC23H31NO6S2
Molecular Weight481.64 g/mol
Exact Mass481.16
IUPAC Name3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCCCS(=O)(=O)c2ccccc2)c(C)c1C
InChIInChI=1S/C23H31NO6S2/c1-16-17(2)19(4)23(20(5)18(16)3)32(28,29)24-13-12-22(25)30-14-9-15-31(26,27)21-10-7-6-8-11-21/h6-8,10-11,24H,9,12-15H2,1-5H3
InChIKeyTVVFRIZKVRZNCC-UHFFFAOYSA-N
XLogP3.30
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 78846405
N-[2-[2-[3-(benzenesulfonyl)propoxy]ethoxy]ethyl]benzenesulfonamide
CID 123703958
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 55356370
3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate
CID 55821713
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
N-[3-[4-[4-(benzenesulfonyl)butoxy]butoxy]propyl]benzenesulfonamide
CID 123390422
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978357
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 7909281
3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 55822352
cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
CID 57373064
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 135931461

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The IUPAC name of 3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (CID 55821584) is 3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for 3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCCCS(=O)(=O)c2ccccc2)c(C)c1C.
What is the InChIKey of 3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The InChIKey is TVVFRIZKVRZNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6S2/c1-16-17(2)19(4)23(20(5)18(16)3)32(28,29)24-13-12-22(25)30-14-9-15-31(26,27)21-10-7-6-8-11-21/h6-8,10-11,24H,9,12-15H2,1-5H3.
What are the key properties of 3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate has a molecular weight of 481.64 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)propyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55821584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).