3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten

C35H39N4O5SW- — CID 59105373

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten
SMILESCc1ccc(Oc2ccc(S(=O)(=O)N3C(=O)N(CC4CCCC(CN)C4)C(=O)C3Cc3c[nH]c4[c-]cccc34)cc2C)cc1C.[W]
InChIInChI=1S/C35H39N4O5S.W/c1-22-11-12-28(15-23(22)2)44-33-14-13-29(16-24(33)3)45(42,43)39-32(18-27-20-37-31-10-5-4-9-30(27)31)34(40)38(35(39)41)21-26-8-6-7-25(17-26)19-36;/h4-5,9,11-16,20,25-26,32,37H,6-8,17-19,21,36H2,1-3H3;/q-1;
InChIKeyZSBAPLFCMXEJGC-UHFFFAOYSA-N
MW811.63 g/mol
LogP6.01
Rot. Bonds9

About 3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten

3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten (PubChem CID 59105373) has the molecular formula C35H39N4O5SW- and a molecular weight of 811.63 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten
PubChem CID59105373
Molecular FormulaC35H39N4O5SW-
Molecular Weight811.63 g/mol
Exact Mass811.22
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten
SMILESCc1ccc(Oc2ccc(S(=O)(=O)N3C(=O)N(CC4CCCC(CN)C4)C(=O)C3Cc3c[nH]c4[c-]cccc34)cc2C)cc1C.[W]
InChIInChI=1S/C35H39N4O5S.W/c1-22-11-12-28(15-23(22)2)44-33-14-13-29(16-24(33)3)45(42,43)39-32(18-27-20-37-31-10-5-4-9-30(27)31)34(40)38(35(39)41)21-26-8-6-7-25(17-26)19-36;/h4-5,9,11-16,20,25-26,32,37H,6-8,17-19,21,36H2,1-3H3;/q-1;
InChIKeyZSBAPLFCMXEJGC-UHFFFAOYSA-N
XLogP6.01
TPSA125.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 10196956
5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile
CID 10197034
3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 10153413
(5S)-5-benzyl-3-(3,4-dimethylphenyl)sulfonylimidazolidine-2,4-dione
CID 139711441
4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide
CID 44609064
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746
4-(cyclobutylmethoxy)-3-methylbenzenesulfonamide
CID 65459454
[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919435
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329
(3,4-dimethylphenyl)-ethyl-imino-oxo-λ6-sulfane
CID 125425039
1-(4-methoxy-3-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 110410419

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten (CID 59105373) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten is Cc1ccc(Oc2ccc(S(=O)(=O)N3C(=O)N(CC4CCCC(CN)C4)C(=O)C3Cc3c[nH]c4[c-]cccc34)cc2C)cc1C.[W].
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten?
The InChIKey is ZSBAPLFCMXEJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N4O5S.W/c1-22-11-12-28(15-23(22)2)44-33-14-13-29(16-24(33)3)45(42,43)39-32(18-27-20-37-31-10-5-4-9-30(27)31)34(40)38(35(39)41)21-26-8-6-7-25(17-26)19-36;/h4-5,9,11-16,20,25-26,32,37H,6-8,17-19,21,36H2,1-3H3;/q-1;.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten?
3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten has a molecular weight of 811.63 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten is sourced from PubChem (CID 59105373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).