2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one

C22H22N4O3S — CID 42639693

IUPAC2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one
SMILESC=C(C)CC1(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)N=C(N)NC1=O
InChIInChI=1S/C22H22N4O3S/c1-14(2)12-22(20(27)24-21(23)25-22)18-13-26(19-7-5-4-6-17(18)19)30(28,29)16-10-8-15(3)9-11-16/h4-11,13H,1,12H2,2-3H3,(H3,23,24,25,27)
InChIKeySDAKSMFWALYTAK-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.79
Rot. Bonds5

About 2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one

2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one (PubChem CID 42639693) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one
PubChem CID42639693
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one
SMILESC=C(C)CC1(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)N=C(N)NC1=O
InChIInChI=1S/C22H22N4O3S/c1-14(2)12-22(20(27)24-21(23)25-22)18-13-26(19-7-5-4-6-17(18)19)30(28,29)16-10-8-15(3)9-11-16/h4-11,13H,1,12H2,2-3H3,(H3,23,24,25,27)
InChIKeySDAKSMFWALYTAK-UHFFFAOYSA-N
XLogP2.79
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one
CID 101448617
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
CID 10521192
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
(2R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-5-trimethylsilylpent-4-yn-2-ol
CID 134945061
1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
CID 175183696
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one?
The IUPAC name of 2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one (CID 42639693) is 2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one.
What is the SMILES notation for 2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one?
The canonical SMILES for 2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one is C=C(C)CC1(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)N=C(N)NC1=O.
What is the InChIKey of 2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one?
The InChIKey is SDAKSMFWALYTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14(2)12-22(20(27)24-21(23)25-22)18-13-26(19-7-5-4-6-17(18)19)30(28,29)16-10-8-15(3)9-11-16/h4-11,13H,1,12H2,2-3H3,(H3,23,24,25,27).
What are the key properties of 2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one?
2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one has a molecular weight of 422.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one is sourced from PubChem (CID 42639693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).