3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide

C21H33N3O11S — CID 58340322

IUPAC3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide
SMILESCc1ccc(S(=O)(=O)CC(COCCC(=O)NO)(COCCC(=O)NO)COCCC(=O)NO)cc1
InChIInChI=1S/C21H33N3O11S/c1-16-2-4-17(5-3-16)36(31,32)15-21(12-33-9-6-18(25)22-28,13-34-10-7-19(26)23-29)14-35-11-8-20(27)24-30/h2-5,28-30H,6-15H2,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyXBAWNTINOMNOJV-UHFFFAOYSA-N
MW535.57 g/mol
LogP-0.51
Rot. Bonds18

About 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide

3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide (PubChem CID 58340322) has the molecular formula C21H33N3O11S and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide
PubChem CID58340322
Molecular FormulaC21H33N3O11S
Molecular Weight535.57 g/mol
Exact Mass535.18
IUPAC Name3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide
SMILESCc1ccc(S(=O)(=O)CC(COCCC(=O)NO)(COCCC(=O)NO)COCCC(=O)NO)cc1
InChIInChI=1S/C21H33N3O11S/c1-16-2-4-17(5-3-16)36(31,32)15-21(12-33-9-6-18(25)22-28,13-34-10-7-19(26)23-29)14-35-11-8-20(27)24-30/h2-5,28-30H,6-15H2,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyXBAWNTINOMNOJV-UHFFFAOYSA-N
XLogP-0.51
TPSA209.82 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-4-(4-methylphenyl)-4-oxobutoxy]-N-hydroxypropanamide
CID 58340327
methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate
CID 58340324
N-hydroxy-3-(4-methylphenyl)sulfonylpropanamide
CID 167574068
acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate
CID 123215357
1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene
CID 19936239
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
N-[(4-methylphenyl)sulfonylmethyl]hydroxylamine
CID 71371695
N-(3-butoxypropyl)-2-(4-methylphenyl)sulfonylacetamide
CID 17309477
2-methyl-N-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenylpropanamide
CID 155510283
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
N-(1-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 17309469

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide?
The IUPAC name of 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide (CID 58340322) is 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide.
What is the SMILES notation for 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide?
The canonical SMILES for 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide is Cc1ccc(S(=O)(=O)CC(COCCC(=O)NO)(COCCC(=O)NO)COCCC(=O)NO)cc1.
What is the InChIKey of 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide?
The InChIKey is XBAWNTINOMNOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O11S/c1-16-2-4-17(5-3-16)36(31,32)15-21(12-33-9-6-18(25)22-28,13-34-10-7-19(26)23-29)14-35-11-8-20(27)24-30/h2-5,28-30H,6-15H2,1H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide?
3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide has a molecular weight of 535.57 g/mol, XLogP of -0.51, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide is sourced from PubChem (CID 58340322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).