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

C23H28N4O7S2 — CID 3668385

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C23H28N4O7S2/c1-17-9-11-19(12-10-17)35(30,31)25-15-23(29)34-16-22(28)26-18-6-5-7-20(14-18)36(32,33)27-21-8-3-2-4-13-24-21/h5-7,9-12,14,25H,2-4,8,13,15-16H2,1H3,(H,24,27)(H,26,28)
InChIKeyRVXVEUZNTIDDKX-UHFFFAOYSA-N
MW536.63 g/mol
LogP1.71
Rot. Bonds9

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 3668385) has the molecular formula C23H28N4O7S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID3668385
Molecular FormulaC23H28N4O7S2
Molecular Weight536.63 g/mol
Exact Mass536.14
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C23H28N4O7S2/c1-17-9-11-19(12-10-17)35(30,31)25-15-23(29)34-16-22(28)26-18-6-5-7-20(14-18)36(32,33)27-21-8-3-2-4-13-24-21/h5-7,9-12,14,25H,2-4,8,13,15-16H2,1H3,(H,24,27)(H,26,28)
InChIKeyRVXVEUZNTIDDKX-UHFFFAOYSA-N
XLogP1.71
TPSA160.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 3668385) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=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] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is RVXVEUZNTIDDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7S2/c1-17-9-11-19(12-10-17)35(30,31)25-15-23(29)34-16-22(28)26-18-6-5-7-20(14-18)36(32,33)27-21-8-3-2-4-13-24-21/h5-7,9-12,14,25H,2-4,8,13,15-16H2,1H3,(H,24,27)(H,26,28).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 536.63 g/mol, XLogP of 1.71, 9 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] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3668385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).