N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide

C30H36N4O5S — CID 43925538

IUPACN-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C30H36N4O5S/c1-23-11-13-26(14-12-23)40(37,38)34-18-16-33(17-19-34)22-24-7-5-8-25(21-24)29(35)32-28-10-4-3-9-27(28)30(36)31-15-6-20-39-2/h3-5,7-14,21H,6,15-20,22H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyVDIGOETZLCINNI-UHFFFAOYSA-N
MW564.71 g/mol
LogP3.52
Rot. Bonds11

About N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide

N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide (PubChem CID 43925538) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
PubChem CID43925538
Molecular FormulaC30H36N4O5S
Molecular Weight564.71 g/mol
Exact Mass564.24
IUPAC NameN-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C30H36N4O5S/c1-23-11-13-26(14-12-23)40(37,38)34-18-16-33(17-19-34)22-24-7-5-8-25(21-24)29(35)32-28-10-4-3-9-27(28)30(36)31-15-6-20-39-2/h3-5,7-14,21H,6,15-20,22H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyVDIGOETZLCINNI-UHFFFAOYSA-N
XLogP3.52
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925574
N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43923588
methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43922648
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methoxypropyl)benzamide
CID 43918902
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923750
methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43924419
N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43925510
N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 43925690
N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43926137
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
The IUPAC name of N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide (CID 43925538) is N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide is COCCCNC(=O)c1ccccc1NC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
The InChIKey is VDIGOETZLCINNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-23-11-13-26(14-12-23)40(37,38)34-18-16-33(17-19-34)22-24-7-5-8-25(21-24)29(35)32-28-10-4-3-9-27(28)30(36)31-15-6-20-39-2/h3-5,7-14,21H,6,15-20,22H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide has a molecular weight of 564.71 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 43925538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).