5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide

C26H31N5O7S — CID 98441978

IUPAC5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide
SMILESCC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1ccccc1
InChIInChI=1S/C26H31N5O7S/c1-4-17(2)29-39(35,36)23-15-20(31(33)34)12-13-22(23)38-26-18(3)24(25(32)27-16-21-11-8-14-37-21)28-30(26)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17,21,29H,4,8,11,14,16H2,1-3H3,(H,27,32)/t17-,21-/m1/s1
InChIKeyOAMFDSYQRXSHMI-DYESRHJHSA-N
MW557.63 g/mol
LogP3.87
Rot. Bonds11

About 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 98441978) has the molecular formula C26H31N5O7S and a molecular weight of 557.63 g/mol. Its IUPAC name is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID98441978
Molecular FormulaC26H31N5O7S
Molecular Weight557.63 g/mol
Exact Mass557.19
IUPAC Name5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide
SMILESCC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1ccccc1
InChIInChI=1S/C26H31N5O7S/c1-4-17(2)29-39(35,36)23-15-20(31(33)34)12-13-22(23)38-26-18(3)24(25(32)27-16-21-11-8-14-37-21)28-30(26)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17,21,29H,4,8,11,14,16H2,1-3H3,(H,27,32)/t17-,21-/m1/s1
InChIKeyOAMFDSYQRXSHMI-DYESRHJHSA-N
XLogP3.87
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.87
H-Bond Donors ≤ 52
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

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98440641
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-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98441133
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98441129
4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 71959586
1-ethyl-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473461
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98766659
5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98414328
5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 83276580
1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98444294
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 98441833

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide (CID 98441978) is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide is CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1ccccc1.
What is the InChIKey of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is OAMFDSYQRXSHMI-DYESRHJHSA-N. The full InChI is InChI=1S/C26H31N5O7S/c1-4-17(2)29-39(35,36)23-15-20(31(33)34)12-13-22(23)38-26-18(3)24(25(32)27-16-21-11-8-14-37-21)28-30(26)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17,21,29H,4,8,11,14,16H2,1-3H3,(H,27,32)/t17-,21-/m1/s1.
What are the key properties of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide?
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 98441978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).