[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate

C25H25Cl3N2O5S — CID 25035072

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H25Cl3N2O5S/c26-18-2-4-19(27)21(9-18)30-36(33,34)22-8-17(1-3-20(22)28)24(32)35-13-23(31)29-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16,30H,5-7,10-13H2,(H,29,31)
InChIKeyNOIFUCMJLLHMCB-UHFFFAOYSA-N
MW571.91 g/mol
LogP5.69
Rot. Bonds7

About [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate

[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate (PubChem CID 25035072) has the molecular formula C25H25Cl3N2O5S and a molecular weight of 571.91 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
PubChem CID25035072
Molecular FormulaC25H25Cl3N2O5S
Molecular Weight571.91 g/mol
Exact Mass570.05
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H25Cl3N2O5S/c26-18-2-4-19(27)21(9-18)30-36(33,34)22-8-17(1-3-20(22)28)24(32)35-13-23(31)29-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16,30H,5-7,10-13H2,(H,29,31)
InChIKeyNOIFUCMJLLHMCB-UHFFFAOYSA-N
XLogP5.69
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.91
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25039534
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 5032959
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
(2-phenyl-1,3-thiazol-4-yl)methyl 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25039325
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16537917
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 40956085
[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate (CID 25035072) is [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate?
The InChIKey is NOIFUCMJLLHMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N2O5S/c26-18-2-4-19(27)21(9-18)30-36(33,34)22-8-17(1-3-20(22)28)24(32)35-13-23(31)29-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16,30H,5-7,10-13H2,(H,29,31).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate has a molecular weight of 571.91 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25035072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).