N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide

C21H25N3O7S — CID 90996203

IUPACN-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide
SMILESCc1ccc(OC2CCN(S(=O)(=O)C[C@@H](c3ccccc3)N(O)C=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O7S/c1-16-7-8-21(19(13-16)24(27)28)31-18-9-11-22(12-10-18)32(29,30)14-20(23(26)15-25)17-5-3-2-4-6-17/h2-8,13,15,18,20,26H,9-12,14H2,1H3/t20-/m0/s1
InChIKeyWUXVKZLKRDEBJF-FQEVSTJZSA-N
MW463.51 g/mol
LogP2.67
Rot. Bonds9

About N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide

N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide (PubChem CID 90996203) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide
PubChem CID90996203
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC NameN-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide
SMILESCc1ccc(OC2CCN(S(=O)(=O)C[C@@H](c3ccccc3)N(O)C=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O7S/c1-16-7-8-21(19(13-16)24(27)28)31-18-9-11-22(12-10-18)32(29,30)14-20(23(26)15-25)17-5-3-2-4-6-17/h2-8,13,15,18,20,26H,9-12,14H2,1H3/t20-/m0/s1
InChIKeyWUXVKZLKRDEBJF-FQEVSTJZSA-N
XLogP2.67
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2,4-dichlorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]-N-hydroxyformamide
CID 58685788
[(1R)-2-[4-(4-chloro-2-fluorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
CID 91253803
N-methyl-2-(4-methyl-2-nitrophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 8564408
[(1R)-2-[4-[(2,5-dimethylphenyl)methoxy]piperidin-1-yl]sulfonyl-1-phenylethyl]carbamic acid
CID 90731051
ethyl 4-(4-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
CID 134124384
4-(4-chloro-2-nitrophenoxy)-1-methylpiperidine
CID 130270636
4-(4-methyl-2-nitrophenoxy)pentanoic acid
CID 62212721
3-(4-methyl-2-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 66351549
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine
CID 133468119
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol
CID 133438835

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide?
The IUPAC name of N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide (CID 90996203) is N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide?
The canonical SMILES for N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide is Cc1ccc(OC2CCN(S(=O)(=O)C[C@@H](c3ccccc3)N(O)C=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide?
The InChIKey is WUXVKZLKRDEBJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-16-7-8-21(19(13-16)24(27)28)31-18-9-11-22(12-10-18)32(29,30)14-20(23(26)15-25)17-5-3-2-4-6-17/h2-8,13,15,18,20,26H,9-12,14H2,1H3/t20-/m0/s1.
What are the key properties of N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide?
N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide has a molecular weight of 463.51 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(1R)-2-[4-(4-methyl-2-nitrophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]formamide is sourced from PubChem (CID 90996203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).