2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide

C25H36N4O3S — CID 47010978

IUPAC2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
SMILESCCC(NCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36N4O3S/c1-2-22(25-13-17-9-18(14-25)11-19(10-17)15-25)27-16-24(30)28-20-5-3-6-21(12-20)33(31,32)29-23-7-4-8-26-23/h3,5-6,12,17-19,22,27H,2,4,7-11,13-16H2,1H3,(H,26,29)(H,28,30)
InChIKeyJKSULGBHAARABJ-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.68
Rot. Bonds8

About 2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide

2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide (PubChem CID 47010978) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
PubChem CID47010978
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
SMILESCCC(NCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36N4O3S/c1-2-22(25-13-17-9-18(14-25)11-19(10-17)15-25)27-16-24(30)28-20-5-3-6-21(12-20)33(31,32)29-23-7-4-8-26-23/h3,5-6,12,17-19,22,27H,2,4,7-11,13-16H2,1H3,(H,26,29)(H,28,30)
InChIKeyJKSULGBHAARABJ-UHFFFAOYSA-N
XLogP3.68
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide
CID 55680392
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899296
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(2-piperidin-1-ylanilino)acetamide
CID 26539721
2-[[1-(4-chlorophenyl)cyclohexyl]amino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 75532375
ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate
CID 55916148
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717433
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8767360

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide (CID 47010978) is 2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide is CCC(NCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide?
The InChIKey is JKSULGBHAARABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-2-22(25-13-17-9-18(14-25)11-19(10-17)15-25)27-16-24(30)28-20-5-3-6-21(12-20)33(31,32)29-23-7-4-8-26-23/h3,5-6,12,17-19,22,27H,2,4,7-11,13-16H2,1H3,(H,26,29)(H,28,30).
What are the key properties of 2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide?
2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide has a molecular weight of 472.66 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 47010978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).