N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide

C22H31N5O7S — CID 97473362

IUPACN-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1C(C)C
InChIInChI=1S/C22H31N5O7S/c1-6-15(4)24-35(31,32)19-13-17(27(29)30)7-8-18(19)34-22-16(5)20(23-26(22)14(2)3)21(28)25-9-11-33-12-10-25/h7-8,13-15,24H,6,9-12H2,1-5H3/t15-/m1/s1
InChIKeyCHURFUWGBMPBPA-OAHLLOKOSA-N
MW509.59 g/mol
LogP3.02
Rot. Bonds9

About N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide

N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide (PubChem CID 97473362) has the molecular formula C22H31N5O7S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
PubChem CID97473362
Molecular FormulaC22H31N5O7S
Molecular Weight509.59 g/mol
Exact Mass509.19
IUPAC NameN-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1C(C)C
InChIInChI=1S/C22H31N5O7S/c1-6-15(4)24-35(31,32)19-13-17(27(29)30)7-8-18(19)34-22-16(5)20(23-26(22)14(2)3)21(28)25-9-11-33-12-10-25/h7-8,13-15,24H,6,9-12H2,1-5H3/t15-/m1/s1
InChIKeyCHURFUWGBMPBPA-OAHLLOKOSA-N
XLogP3.02
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 53.02
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-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 98371110
N-[(2R)-butan-2-yl]-2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 97473305
N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 98405073
N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 91633454
2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 91633501
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 97473380
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 97473385
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473485
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-ethyl-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473488
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-cyclopropyl-4-methylpyrazole-3-carboxamide
CID 97473392
2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 83285609

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide (CID 97473362) is N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide is CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1C(C)C.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?
The InChIKey is CHURFUWGBMPBPA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H31N5O7S/c1-6-15(4)24-35(31,32)19-13-17(27(29)30)7-8-18(19)34-22-16(5)20(23-26(22)14(2)3)21(28)25-9-11-33-12-10-25/h7-8,13-15,24H,6,9-12H2,1-5H3/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?
N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide has a molecular weight of 509.59 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 97473362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).