N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride

C27H39ClN4O6S — CID 169427778

IUPACN-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride
SMILESCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1.Cl
InChIInChI=1S/C27H38N4O6S.ClH/c1-4-5-21-6-8-22(9-7-21)26(32)28-23-10-12-24(13-11-23)38(35,36)31(25(20(2)3)27(33)29-34)15-14-30-16-18-37-19-17-30;/h6-13,20,25,34H,4-5,14-19H2,1-3H3,(H,28,32)(H,29,33);1H/t25-;/m1./s1
InChIKeyOZROXJNBTHDTIV-VQIWEWKSSA-N
MW583.15 g/mol
LogP3.17
Rot. Bonds12

About N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride

N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride (PubChem CID 169427778) has the molecular formula C27H39ClN4O6S and a molecular weight of 583.15 g/mol. Its IUPAC name is N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride
PubChem CID169427778
Molecular FormulaC27H39ClN4O6S
Molecular Weight583.15 g/mol
Exact Mass582.23
IUPAC NameN-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride
SMILESCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1.Cl
InChIInChI=1S/C27H38N4O6S.ClH/c1-4-5-21-6-8-22(9-7-21)26(32)28-23-10-12-24(13-11-23)38(35,36)31(25(20(2)3)27(33)29-34)15-14-30-16-18-37-19-17-30;/h6-13,20,25,34H,4-5,14-19H2,1-3H3,(H,28,32)(H,29,33);1H/t25-;/m1./s1
InChIKeyOZROXJNBTHDTIV-VQIWEWKSSA-N
XLogP3.17
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.15
LogP ≤ 53.17
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide
CID 23380543
4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride
CID 87990339
4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide
CID 18425185
(2R)-2-[[4-(benzenesulfonamido)phenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-hydroxy-3-methylbutanamide
CID 59910371
(2R)-N-hydroxy-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanamide
CID 15463780
N-[(2R)-1-hydroxypropan-2-yl]-N-(2-morpholin-4-ylethyl)-4-pentylbenzenesulfonamide
CID 20732018
S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate
CID 59983829
3-(diethylsulfamoyl)-4-fluoro-N-[4-(2-morpholin-4-ylethyl)phenyl]benzamide
CID 55905014
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-4-propylbenzamide
CID 47718513
4-(difluoromethylsulfonyl)-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 78829467
4-butan-2-yloxy-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 2940925
3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide
CID 18703621

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride?
The IUPAC name of N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride (CID 169427778) is N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride is CCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1.Cl.
What is the InChIKey of N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride?
The InChIKey is OZROXJNBTHDTIV-VQIWEWKSSA-N. The full InChI is InChI=1S/C27H38N4O6S.ClH/c1-4-5-21-6-8-22(9-7-21)26(32)28-23-10-12-24(13-11-23)38(35,36)31(25(20(2)3)27(33)29-34)15-14-30-16-18-37-19-17-30;/h6-13,20,25,34H,4-5,14-19H2,1-3H3,(H,28,32)(H,29,33);1H/t25-;/m1./s1.
What are the key properties of N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride?
N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride has a molecular weight of 583.15 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride is sourced from PubChem (CID 169427778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).