benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate

C22H25N3O7S — CID 45378252

IUPACbenzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C22H25N3O7S/c1-2-3-15-31-18-9-11-19(12-10-18)33(29,30)25-20(21(26)24-28)13-14-23-22(27)32-16-17-7-5-4-6-8-17/h4-12,20,25,28H,13-16H2,1H3,(H,23,27)(H,24,26)/t20-/m1/s1
InChIKeyYAYGKNVDBLFWFW-HXUWFJFHSA-N
MW475.52 g/mol
LogP1.56
Rot. Bonds11

About benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate

benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate (PubChem CID 45378252) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate
PubChem CID45378252
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Namebenzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C22H25N3O7S/c1-2-3-15-31-18-9-11-19(12-10-18)33(29,30)25-20(21(26)24-28)13-14-23-22(27)32-16-17-7-5-4-6-8-17/h4-12,20,25,28H,13-16H2,1H3,(H,23,27)(H,24,26)/t20-/m1/s1
InChIKeyYAYGKNVDBLFWFW-HXUWFJFHSA-N
XLogP1.56
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate 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

N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
CID 22645053
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 87599359
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
(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
N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide
CID 87598589
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide
CID 22644728
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980
(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide
CID 87599423
(2R)-N-hydroxy-3-phenyl-2-[(4-propoxyphenyl)sulfonylamino]propanamide
CID 86624467
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate (CID 45378252) is benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate is CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1.
What is the InChIKey of benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate?
The InChIKey is YAYGKNVDBLFWFW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-2-3-15-31-18-9-11-19(12-10-18)33(29,30)25-20(21(26)24-28)13-14-23-22(27)32-16-17-7-5-4-6-8-17/h4-12,20,25,28H,13-16H2,1H3,(H,23,27)(H,24,26)/t20-/m1/s1.
What are the key properties of benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate?
benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate has a molecular weight of 475.52 g/mol, XLogP of 1.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate is sourced from PubChem (CID 45378252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).