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

C29H42N4O6S — CID 5288596

IUPACN-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1
InChIInChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1
InChIKeyYJNCFXPJICILOK-HHHXNRCGSA-N
MW574.74 g/mol
LogP3.52
Rot. Bonds14

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

N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide (PubChem CID 5288596) has the molecular formula C29H42N4O6S and a molecular weight of 574.74 g/mol. Its IUPAC name is N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide
PubChem CID5288596
Molecular FormulaC29H42N4O6S
Molecular Weight574.74 g/mol
Exact Mass574.28
IUPAC NameN-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1
InChIInChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1
InChIKeyYJNCFXPJICILOK-HHHXNRCGSA-N
XLogP3.52
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.74
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 2811587
2-methyl-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 1010558
4-(morpholin-4-ylmethyl)-N-[4-(piperidin-1-ylsulfonyl)phenyl]benzamide
CID 1138680
3-methyl-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)benzamide
CID 16282216
(S)-N-(1-((4-(N-(tert-Butyl)sulfamoyl)phenyl)amino)-3-cyclohexyl-1-oxopropan-2-yl)benzamide
CID 146013210
4-(Morpholine-4-sulfonyl)-N-phenyl-benzamide
CID 777437
3-methyl-N-(2-methyl-4-morpholin-4-ylsulfonylphenyl)benzamide
CID 1051609
2-[4-(phenylcarbonyl)piperazinyl]-N-(4-sulfamoylphenyl)acetamide
CID 1146666
Cambridge id 6798408
CID 1163750
3,4-Dimethyl-N-[4-(morpholine-4-sulfonyl)-phenyl]-benzamide
CID 1164273
N-[4-(morpholin-4-ylsulfonyl)phenyl]-4-phenylbutanamide
CID 1164488
3-(2-methylpropanoylamino)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 1303186

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-pentylbenzamide?
The IUPAC name of N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide (CID 5288596) is N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide.
What is the SMILES notation for N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide?
The canonical SMILES for N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1.
What is the InChIKey of N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide?
The InChIKey is YJNCFXPJICILOK-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/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-pentylbenzamide?
N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide has a molecular weight of 574.74 g/mol, XLogP of 3.52, 14 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-pentylbenzamide is sourced from PubChem (CID 5288596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).