5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide

C27H29BrN4O3S — CID 23108099

IUPAC5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
SMILESCCSCCNCc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(OC)c2)cc1
InChIInChI=1S/C27H29BrN4O3S/c1-3-36-14-13-29-17-19-7-9-21(10-8-19)26(33)31-25-12-11-22(28)16-24(25)27(34)32-30-18-20-5-4-6-23(15-20)35-2/h4-12,15-16,18,29H,3,13-14,17H2,1-2H3,(H,31,33)(H,32,34)/b30-18+
InChIKeyOGECVOAQEUUWRZ-UXHLAJHPSA-N
MW569.53 g/mol
LogP5.32
Rot. Bonds12

About 5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide

5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 23108099) has the molecular formula C27H29BrN4O3S and a molecular weight of 569.53 g/mol. Its IUPAC name is 5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
PubChem CID23108099
Molecular FormulaC27H29BrN4O3S
Molecular Weight569.53 g/mol
Exact Mass568.11
IUPAC Name5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
SMILESCCSCCNCc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(OC)c2)cc1
InChIInChI=1S/C27H29BrN4O3S/c1-3-36-14-13-29-17-19-7-9-21(10-8-19)26(33)31-25-12-11-22(28)16-24(25)27(34)32-30-18-20-5-4-6-23(15-20)35-2/h4-12,15-16,18,29H,3,13-14,17H2,1-2H3,(H,31,33)(H,32,34)/b30-18+
InChIKeyOGECVOAQEUUWRZ-UXHLAJHPSA-N
XLogP5.32
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 66637987
5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107642
5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107445
4-bromo-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 6907430
5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 66638431
2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
CID 23107878
5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 23108076
5-bromo-N-[(3-methoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 71960112
5-bromo-2-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 5335668
5-bromo-2-ethoxy-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 71960212
N-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 6294964
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107775

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide (CID 23108099) is 5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide is CCSCCNCc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2cccc(OC)c2)cc1.
What is the InChIKey of 5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is OGECVOAQEUUWRZ-UXHLAJHPSA-N. The full InChI is InChI=1S/C27H29BrN4O3S/c1-3-36-14-13-29-17-19-7-9-21(10-8-19)26(33)31-25-12-11-22(28)16-24(25)27(34)32-30-18-20-5-4-6-23(15-20)35-2/h4-12,15-16,18,29H,3,13-14,17H2,1-2H3,(H,31,33)(H,32,34)/b30-18+.
What are the key properties of 5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide?
5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 569.53 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 23108099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).