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

C25H29N5O7S — CID 24818092

IUPAC[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1
InChIInChI=1S/C25H29N5O7S/c1-16(31)27-20-12-18(13-21(14-20)28-17(2)32)25(34)37-15-24(33)29-19-7-9-22(10-8-19)38(35,36)30-23-6-4-3-5-11-26-23/h7-10,12-14H,3-6,11,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33)
InChIKeyWOLWYAPVFPUXJF-UHFFFAOYSA-N
MW543.60 g/mol
LogP2.65
Rot. Bonds8

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

[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate (PubChem CID 24818092) has the molecular formula C25H29N5O7S and a molecular weight of 543.60 g/mol. Its IUPAC name is [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate
PubChem CID24818092
Molecular FormulaC25H29N5O7S
Molecular Weight543.60 g/mol
Exact Mass543.18
IUPAC Name[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1
InChIInChI=1S/C25H29N5O7S/c1-16(31)27-20-12-18(13-21(14-20)28-17(2)32)25(34)37-15-24(33)29-19-7-9-22(10-8-19)38(35,36)30-23-6-4-3-5-11-26-23/h7-10,12-14H,3-6,11,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33)
InChIKeyWOLWYAPVFPUXJF-UHFFFAOYSA-N
XLogP2.65
TPSA172.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate
CID 25163153
ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9089335
2-(2-methylphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 2711258
2-(2,3-dihydro-1H-inden-5-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 8574005
2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55605712
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385751
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7890290
(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 26539334
2-(3,4-dichlorophenyl)-N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 17403515
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 4852544
2-naphthalen-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 26267039

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate?
The IUPAC name of [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate (CID 24818092) is [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate.
What is the SMILES notation for [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate?
The canonical SMILES for [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1.
What is the InChIKey of [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate?
The InChIKey is WOLWYAPVFPUXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7S/c1-16(31)27-20-12-18(13-21(14-20)28-17(2)32)25(34)37-15-24(33)29-19-7-9-22(10-8-19)38(35,36)30-23-6-4-3-5-11-26-23/h7-10,12-14H,3-6,11,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33).
What are the key properties of [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate?
[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate has a molecular weight of 543.60 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate is sourced from PubChem (CID 24818092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).