N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline

C20H25N3O5S — CID 25386671

IUPACN-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCC(C)[C@@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C20H25N3O5S/c1-15(2)20(16-6-4-3-5-7-16)21-18-9-8-17(23(24)25)14-19(18)29(26,27)22-10-12-28-13-11-22/h3-9,14-15,20-21H,10-13H2,1-2H3/t20-/m1/s1
InChIKeySPLXEKMLOPLBDN-HXUWFJFHSA-N
MW419.50 g/mol
LogP3.42
Rot. Bonds7

About N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 25386671) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID25386671
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCC(C)[C@@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C20H25N3O5S/c1-15(2)20(16-6-4-3-5-7-16)21-18-9-8-17(23(24)25)14-19(18)29(26,27)22-10-12-28-13-11-22/h3-9,14-15,20-21H,10-13H2,1-2H3/t20-/m1/s1
InChIKeySPLXEKMLOPLBDN-HXUWFJFHSA-N
XLogP3.42
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 26037148
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677
N-[1-(5-methylfuran-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 43025711
2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol
CID 102557683
2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline
CID 3135567
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133412806
N-(1,3-diphenylpropan-2-ylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4073107
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
2,2,6,6-tetramethyl-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidin-4-amine
CID 18144600
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 25386671) is N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline is CC(C)[C@@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is SPLXEKMLOPLBDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-15(2)20(16-6-4-3-5-7-16)21-18-9-8-17(23(24)25)14-19(18)29(26,27)22-10-12-28-13-11-22/h3-9,14-15,20-21H,10-13H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 419.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 25386671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).