3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide

C20H22N2O5S2 — CID 87599359

IUPAC3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide
SMILESCC#CCOc1ccc(S(=O)(=O)NC(CSCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C20H22N2O5S2/c1-2-3-13-27-17-9-11-18(12-10-17)29(25,26)22-19(20(23)21-24)15-28-14-16-7-5-4-6-8-16/h4-12,19,22,24H,13-15H2,1H3,(H,21,23)
InChIKeyLYYMENOKXVXQCM-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.17
Rot. Bonds10

About 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide

3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide (PubChem CID 87599359) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide
PubChem CID87599359
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide
SMILESCC#CCOc1ccc(S(=O)(=O)NC(CSCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C20H22N2O5S2/c1-2-3-13-27-17-9-11-18(12-10-17)29(25,26)22-19(20(23)21-24)15-28-14-16-7-5-4-6-8-16/h4-12,19,22,24H,13-15H2,1H3,(H,21,23)
InChIKeyLYYMENOKXVXQCM-UHFFFAOYSA-N
XLogP2.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.17
H-Bond Donors ≤ 53
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate
CID 45378252
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
CID 22645053
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide
CID 87612234
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
(2R)-N-hydroxy-3-phenyl-2-[(4-propoxyphenyl)sulfonylamino]propanamide
CID 86624467
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
CID 54144570
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
CID 22644931
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide
CID 22644906
N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide
CID 87598589

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide?
The IUPAC name of 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide (CID 87599359) is 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide.
What is the SMILES notation for 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide?
The canonical SMILES for 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide is CC#CCOc1ccc(S(=O)(=O)NC(CSCc2ccccc2)C(=O)NO)cc1.
What is the InChIKey of 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide?
The InChIKey is LYYMENOKXVXQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-2-3-13-27-17-9-11-18(12-10-17)29(25,26)22-19(20(23)21-24)15-28-14-16-7-5-4-6-8-16/h4-12,19,22,24H,13-15H2,1H3,(H,21,23).
What are the key properties of 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide?
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide has a molecular weight of 434.54 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide is sourced from PubChem (CID 87599359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).