[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C24H30N4O7S2 — CID 4668031

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C24H30N4O7S2/c1-18-9-11-20(12-10-18)36(31,32)26-15-13-24(30)35-17-23(29)27-19-6-5-7-21(16-19)37(33,34)28-22-8-3-2-4-14-25-22/h5-7,9-12,16,26H,2-4,8,13-15,17H2,1H3,(H,25,28)(H,27,29)
InChIKeyCFYDFSITTUJBKG-UHFFFAOYSA-N
MW550.66 g/mol
LogP2.10
Rot. Bonds10

About [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 4668031) has the molecular formula C24H30N4O7S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID4668031
Molecular FormulaC24H30N4O7S2
Molecular Weight550.66 g/mol
Exact Mass550.16
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C24H30N4O7S2/c1-18-9-11-20(12-10-18)36(31,32)26-15-13-24(30)35-17-23(29)27-19-6-5-7-21(16-19)37(33,34)28-22-8-3-2-4-14-25-22/h5-7,9-12,16,26H,2-4,8,13-15,17H2,1H3,(H,25,28)(H,27,29)
InChIKeyCFYDFSITTUJBKG-UHFFFAOYSA-N
XLogP2.10
TPSA160.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4574211
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3668385
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
CID 4036552
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-fluorophenyl)acetate
CID 4377778
[2-(Benzylamino)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 3344348
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 5997229
[2-(4-Methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 3524455
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 4301054
[2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168457
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 16544268
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135550890

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 4668031) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1.
What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is CFYDFSITTUJBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7S2/c1-18-9-11-20(12-10-18)36(31,32)26-15-13-24(30)35-17-23(29)27-19-6-5-7-21(16-19)37(33,34)28-22-8-3-2-4-14-25-22/h5-7,9-12,16,26H,2-4,8,13-15,17H2,1H3,(H,25,28)(H,27,29).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 550.66 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4668031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).