2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide

C18H23N5O7S — CID 83285609

IUPAC2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)N2CCOCC2)nn1C
InChIInChI=1S/C18H23N5O7S/c1-12(2)20-31(27,28)16-10-13(23(25)26)4-5-15(16)30-17-11-14(19-21(17)3)18(24)22-6-8-29-9-7-22/h4-5,10-12,20H,6-9H2,1-3H3
InChIKeyZRIMMUAQHQBOQF-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.28
Rot. Bonds7

About 2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide

2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 83285609) has the molecular formula C18H23N5O7S and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID83285609
Molecular FormulaC18H23N5O7S
Molecular Weight453.48 g/mol
Exact Mass453.13
IUPAC Name2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)N2CCOCC2)nn1C
InChIInChI=1S/C18H23N5O7S/c1-12(2)20-31(27,28)16-10-13(23(25)26)4-5-15(16)30-17-11-14(19-21(17)3)18(24)22-6-8-29-9-7-22/h4-5,10-12,20H,6-9H2,1-3H3
InChIKeyZRIMMUAQHQBOQF-UHFFFAOYSA-N
XLogP1.28
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[(2R)-butan-2-yl]-2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 97473305
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 83280559
1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
CID 83280414
N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 97473362
N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 98371110
N-cyclopropyl-1-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83282069
5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 91633444
2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 91633501
5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide
CID 83283955
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473485
1-ethyl-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473461

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide (CID 83285609) is 2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)N2CCOCC2)nn1C.
What is the InChIKey of 2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ZRIMMUAQHQBOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O7S/c1-12(2)20-31(27,28)16-10-13(23(25)26)4-5-15(16)30-17-11-14(19-21(17)3)18(24)22-6-8-29-9-7-22/h4-5,10-12,20H,6-9H2,1-3H3.
What are the key properties of 2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide?
2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 453.48 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 83285609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).