N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide

C30H33N5O5S — CID 175186041

IUPACN-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN2CCN(Cc3cn(S(=O)(=O)c4ccccc4C)c4ccccc34)CC2)ccc1O
InChIInChI=1S/C30H33N5O5S/c1-22-7-3-6-10-29(22)41(38,39)35-20-24(25-8-4-5-9-26(25)35)19-33-13-15-34(16-14-33)21-30(37)32-31-18-23-11-12-27(36)28(17-23)40-2/h3-12,17-18,20,36H,13-16,19,21H2,1-2H3,(H,32,37)/b31-18-
InChIKeyDIHINJBAPZBXCK-MNBJERMJSA-N
MW575.69 g/mol
LogP3.17
Rot. Bonds9

About N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide

N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 175186041) has the molecular formula C30H33N5O5S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide
PubChem CID175186041
Molecular FormulaC30H33N5O5S
Molecular Weight575.69 g/mol
Exact Mass575.22
IUPAC NameN-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN2CCN(Cc3cn(S(=O)(=O)c4ccccc4C)c4ccccc34)CC2)ccc1O
InChIInChI=1S/C30H33N5O5S/c1-22-7-3-6-10-29(22)41(38,39)35-20-24(25-8-4-5-9-26(25)35)19-33-13-15-34(16-14-33)21-30(37)32-31-18-23-11-12-27(36)28(17-23)40-2/h3-12,17-18,20,36H,13-16,19,21H2,1-2H3,(H,32,37)/b31-18-
InChIKeyDIHINJBAPZBXCK-MNBJERMJSA-N
XLogP3.17
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(9H-carbazol-9-yl)-N'-(3-hydroxy-4-methoxybenzylidene)propanohydrazide
CID 6865680
3-(9H-carbazol-9-yl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide
CID 135470781
N-[(3,4-Dimethoxyphenyl)methyl]-2-[5-(piperidine-1-sulfonyl)-1H-indol-1-YL]acetamide
CID 16022807
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[5-(piperidine-1-sulfonyl)-1H-indol-1-YL]acetamide
CID 16022803
(E)-3-(2,3-diphenyl-1H-indol-1-yl)-N'-(4-hydroxy-3-methoxybenzylidene)propanehydrazide
CID 135683326
N-[(1Z)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-3-(2,3-diphenylindolyl)propa namide
CID 135704666
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4177607
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772440
3-carbazol-9-yl-N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 1181866
3-carbazol-9-yl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 1351115
2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4177608
N-{2-[2-(1,3-benzodioxol-5-ylmethylene)hydrazino]-2-oxoethyl}-4-methyl-N-8-quinolinylbenzenesulfonamide
CID 5335883

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide (CID 175186041) is N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide is COc1cc(/C=N\NC(=O)CN2CCN(Cc3cn(S(=O)(=O)c4ccccc4C)c4ccccc34)CC2)ccc1O.
What is the InChIKey of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide?
The InChIKey is DIHINJBAPZBXCK-MNBJERMJSA-N. The full InChI is InChI=1S/C30H33N5O5S/c1-22-7-3-6-10-29(22)41(38,39)35-20-24(25-8-4-5-9-26(25)35)19-33-13-15-34(16-14-33)21-30(37)32-31-18-23-11-12-27(36)28(17-23)40-2/h3-12,17-18,20,36H,13-16,19,21H2,1-2H3,(H,32,37)/b31-18-.
What are the key properties of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide?
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 575.69 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[[1-(2-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 175186041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).