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

C28H41ClN4O6S — CID 87990339

IUPAC4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride
SMILESCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1.Cl
InChIInChI=1S/C28H40N4O6S.ClH/c1-4-5-6-22-7-9-23(10-8-22)27(33)29-24-11-13-25(14-12-24)39(36,37)32(26(21(2)3)28(34)30-35)16-15-31-17-19-38-20-18-31;/h7-14,21,26,35H,4-6,15-20H2,1-3H3,(H,29,33)(H,30,34);1H/t26-;/m1./s1
InChIKeyGEWBOIGJTSEZRB-UFTMZEDQSA-N
MW597.18 g/mol
LogP3.56
Rot. Bonds13

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

4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride (PubChem CID 87990339) has the molecular formula C28H41ClN4O6S and a molecular weight of 597.18 g/mol. Its IUPAC name is 4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride
PubChem CID87990339
Molecular FormulaC28H41ClN4O6S
Molecular Weight597.18 g/mol
Exact Mass596.24
IUPAC Name4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride
SMILESCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1.Cl
InChIInChI=1S/C28H40N4O6S.ClH/c1-4-5-6-22-7-9-23(10-8-22)27(33)29-24-11-13-25(14-12-24)39(36,37)32(26(21(2)3)28(34)30-35)16-15-31-17-19-38-20-18-31;/h7-14,21,26,35H,4-6,15-20H2,1-3H3,(H,29,33)(H,30,34);1H/t26-;/m1./s1
InChIKeyGEWBOIGJTSEZRB-UFTMZEDQSA-N
XLogP3.56
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.18
LogP ≤ 53.56
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

4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide
CID 18425185
N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride
CID 169427778
N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide
CID 23380543
(2R)-2-[[4-(benzenesulfonamido)phenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-hydroxy-3-methylbutanamide
CID 59910371
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
(2R)-N-hydroxy-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanamide
CID 15463780
N-(4-butylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8961050
N'-(4-butylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 5223166
4-bromo-N-(4-butylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26639223
N-(4-butylphenyl)-4-chloro-3-morpholin-4-ylsulfonylbenzamide
CID 26639213
1-(4-butylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149107

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride?
The IUPAC name of 4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride (CID 87990339) is 4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride?
The canonical SMILES for 4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride is CCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1.Cl.
What is the InChIKey of 4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride?
The InChIKey is GEWBOIGJTSEZRB-UFTMZEDQSA-N. The full InChI is InChI=1S/C28H40N4O6S.ClH/c1-4-5-6-22-7-9-23(10-8-22)27(33)29-24-11-13-25(14-12-24)39(36,37)32(26(21(2)3)28(34)30-35)16-15-31-17-19-38-20-18-31;/h7-14,21,26,35H,4-6,15-20H2,1-3H3,(H,29,33)(H,30,34);1H/t26-;/m1./s1.
What are the key properties of 4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride?
4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride has a molecular weight of 597.18 g/mol, XLogP of 3.56, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 87990339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).