5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide

C21H20BrN3O3S — CID 142961768

IUPAC5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide
SMILESCOc1ccc(SN(Cc2cccnc2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIInChI=1S/C21H20BrN3O3S/c1-14-10-16(22)11-19(21(26)24-27)20(14)25(13-15-4-3-9-23-12-15)29-18-7-5-17(28-2)6-8-18/h3-12,27H,13H2,1-2H3,(H,24,26)
InChIKeyWZGAOLZIEXBZMV-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.99
Rot. Bonds7

About 5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide

5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide (PubChem CID 142961768) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is 5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide
PubChem CID142961768
Molecular FormulaC21H20BrN3O3S
Molecular Weight474.38 g/mol
Exact Mass473.04
IUPAC Name5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide
SMILESCOc1ccc(SN(Cc2cccnc2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIInChI=1S/C21H20BrN3O3S/c1-14-10-16(22)11-19(21(26)24-27)20(14)25(13-15-4-3-9-23-12-15)29-18-7-5-17(28-2)6-8-18/h3-12,27H,13H2,1-2H3,(H,24,26)
InChIKeyWZGAOLZIEXBZMV-UHFFFAOYSA-N
XLogP4.99
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N-hydroxy-2-[[(4-methoxyphenyl)sulfonylamino]-(pyridin-3-ylmethyl)amino]-3-methylbenzamide
CID 142641474
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10206977
N-hydroxy-8-methoxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide
CID 10141426
phenyl N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)carbamate
CID 110360643
ethane;N-iodophosphanyloxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]acetamide;prop-1-yne
CID 155743220
N-hydroxy-1-(2-methoxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10120813
2-hydroxy-4-methoxy-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
CID 42054101
tert-butyl N-[3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55886059
(2R)-2-(4-methoxyphenyl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanol
CID 96540909
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
5-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191251

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide?
The IUPAC name of 5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide (CID 142961768) is 5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide is COc1ccc(SN(Cc2cccnc2)c2c(C)cc(Br)cc2C(=O)NO)cc1.
What is the InChIKey of 5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide?
The InChIKey is WZGAOLZIEXBZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-14-10-16(22)11-19(21(26)24-27)20(14)25(13-15-4-3-9-23-12-15)29-18-7-5-17(28-2)6-8-18/h3-12,27H,13H2,1-2H3,(H,24,26).
What are the key properties of 5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide?
5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide has a molecular weight of 474.38 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-hydroxy-2-[(4-methoxyphenyl)sulfanyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide is sourced from PubChem (CID 142961768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).