[3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate

C35H36N4O5S — CID 163830133

IUPAC[3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CN2CCCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(C)c4/N=C/c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C35H36N4O5S/c1-26-9-6-14-33(34(26)36-24-28-10-4-3-5-11-28)45(42,43)37-31-17-15-30(16-18-31)35(41)39-20-8-19-38(21-22-39)25-29-12-7-13-32(23-29)44-27(2)40/h3-7,9-18,23-24,37H,8,19-22,25H2,1-2H3/b36-24+
InChIKeyOCZBQHMYPKXERR-XBQJKBNESA-N
MW624.76 g/mol
LogP5.82
Rot. Bonds9

About [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate

[3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate (PubChem CID 163830133) has the molecular formula C35H36N4O5S and a molecular weight of 624.76 g/mol. Its IUPAC name is [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate
PubChem CID163830133
Molecular FormulaC35H36N4O5S
Molecular Weight624.76 g/mol
Exact Mass624.24
IUPAC Name[3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CN2CCCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(C)c4/N=C/c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C35H36N4O5S/c1-26-9-6-14-33(34(26)36-24-28-10-4-3-5-11-28)45(42,43)37-31-17-15-30(16-18-31)35(41)39-20-8-19-38(21-22-39)25-29-12-7-13-32(23-29)44-27(2)40/h3-7,9-18,23-24,37H,8,19-22,25H2,1-2H3/b36-24+
InChIKeyOCZBQHMYPKXERR-XBQJKBNESA-N
XLogP5.82
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate with MolForge

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Related Compounds

4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 35800211
N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 27671578
N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634753
2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 129293723
2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 146321437
[3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108533205
2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 129042735
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 134404643
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
CID 123726146

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate?
The IUPAC name of [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate (CID 163830133) is [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate is CC(=O)Oc1cccc(CN2CCCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(C)c4/N=C/c4ccccc4)cc3)CC2)c1.
What is the InChIKey of [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate?
The InChIKey is OCZBQHMYPKXERR-XBQJKBNESA-N. The full InChI is InChI=1S/C35H36N4O5S/c1-26-9-6-14-33(34(26)36-24-28-10-4-3-5-11-28)45(42,43)37-31-17-15-30(16-18-31)35(41)39-20-8-19-38(21-22-39)25-29-12-7-13-32(23-29)44-27(2)40/h3-7,9-18,23-24,37H,8,19-22,25H2,1-2H3/b36-24+.
What are the key properties of [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate?
[3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate has a molecular weight of 624.76 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate is sourced from PubChem (CID 163830133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).