N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide

C16H15ClN2O4S — CID 14064768

IUPACN-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide
SMILESCC(O)(CSc1ccccc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN2O4S/c1-16(21,10-24-12-5-3-2-4-6-12)15(20)18-11-7-8-13(17)14(9-11)19(22)23/h2-9,21H,10H2,1H3,(H,18,20)
InChIKeyZUNVZNROSSUOPE-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.73
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide

N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide (PubChem CID 14064768) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide
PubChem CID14064768
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide
SMILESCC(O)(CSc1ccccc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN2O4S/c1-16(21,10-24-12-5-3-2-4-6-12)15(20)18-11-7-8-13(17)14(9-11)19(22)23/h2-9,21H,10H2,1H3,(H,18,20)
InChIKeyZUNVZNROSSUOPE-UHFFFAOYSA-N
XLogP3.73
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064772
2-amino-N-(4-chloro-3-nitrophenyl)-2-methylpropanamide
CID 61266189
3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064775
(2S)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12015619
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide
CID 155518740
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806790
N'-(4-chloro-3-nitrophenyl)-N-(3-methylsulfanylphenyl)oxamide
CID 108512717
N-(4-chloro-3-nitrophenyl)-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108512763
N-(4-chloro-3-nitrophenyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108512848
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide (CID 14064768) is N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide is CC(O)(CSc1ccccc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide?
The InChIKey is ZUNVZNROSSUOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c1-16(21,10-24-12-5-3-2-4-6-12)15(20)18-11-7-8-13(17)14(9-11)19(22)23/h2-9,21H,10H2,1H3,(H,18,20).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide?
N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide has a molecular weight of 366.83 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-hydroxy-2-methyl-3-phenylsulfanylpropanamide is sourced from PubChem (CID 14064768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).