2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide

C17H21N5O6S — CID 19562503

IUPAC2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H21N5O6S/c1-13(11-20-12-15(10-18-20)22(24)25)17(23)19-14-2-4-16(5-3-14)29(26,27)21-6-8-28-9-7-21/h2-5,10,12-13H,6-9,11H2,1H3,(H,19,23)
InChIKeyYGEAGHWMUAJPGC-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.09
Rot. Bonds7

About 2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide

2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19562503) has the molecular formula C17H21N5O6S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19562503
Molecular FormulaC17H21N5O6S
Molecular Weight423.45 g/mol
Exact Mass423.12
IUPAC Name2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H21N5O6S/c1-13(11-20-12-15(10-18-20)22(24)25)17(23)19-14-2-4-16(5-3-14)29(26,27)21-6-8-28-9-7-21/h2-5,10,12-13H,6-9,11H2,1H3,(H,19,23)
InChIKeyYGEAGHWMUAJPGC-UHFFFAOYSA-N
XLogP1.09
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
(2R)-2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 697456
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
(2S)-2-cyclopentylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 7398211
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
(2R)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 41136048
N-[3-(4-morpholin-4-ylsulfonylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 24981162
N-(4-morpholin-4-ylsulfonylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521582
N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562450
2-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 46972255
N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108162

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of 2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide (CID 19562503) is 2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for 2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for 2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide is CC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is YGEAGHWMUAJPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6S/c1-13(11-20-12-15(10-18-20)22(24)25)17(23)19-14-2-4-16(5-3-14)29(26,27)21-6-8-28-9-7-21/h2-5,10,12-13H,6-9,11H2,1H3,(H,19,23).
What are the key properties of 2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide?
2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 423.45 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19562503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).