5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

C21H29N5O7S — CID 97473485

IUPAC5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
SMILESCC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1C
InChIInChI=1S/C21H29N5O7S/c1-5-13(2)24-34(30,31)18-11-15(26(28)29)8-9-17(18)33-21-14(3)19(23-25(21)4)20(27)22-12-16-7-6-10-32-16/h8-9,11,13,16,24H,5-7,10,12H2,1-4H3,(H,22,27)/t13-,16+/m0/s1
InChIKeyOSZYWRIPBYCTME-XJKSGUPXSA-N
MW495.56 g/mol
LogP2.41
Rot. Bonds10

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

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 97473485) has the molecular formula C21H29N5O7S and a molecular weight of 495.56 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
PubChem CID97473485
Molecular FormulaC21H29N5O7S
Molecular Weight495.56 g/mol
Exact Mass495.18
IUPAC Name5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
SMILESCC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1C
InChIInChI=1S/C21H29N5O7S/c1-5-13(2)24-34(30,31)18-11-15(26(28)29)8-9-17(18)33-21-14(3)19(23-25(21)4)20(27)22-12-16-7-6-10-32-16/h8-9,11,13,16,24H,5-7,10,12H2,1-4H3,(H,22,27)/t13-,16+/m0/s1
InChIKeyOSZYWRIPBYCTME-XJKSGUPXSA-N
XLogP2.41
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.41
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-ethyl-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473488
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
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]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide
CID 98441978
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
1-ethyl-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473461
1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 71958957
N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 91633454
5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98414328
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-cyclopropyl-4-methylpyrazole-3-carboxamide
CID 97473392
4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 71959586
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98766659

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (CID 97473485) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1C.
What is the InChIKey of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is OSZYWRIPBYCTME-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H29N5O7S/c1-5-13(2)24-34(30,31)18-11-15(26(28)29)8-9-17(18)33-21-14(3)19(23-25(21)4)20(27)22-12-16-7-6-10-32-16/h8-9,11,13,16,24H,5-7,10,12H2,1-4H3,(H,22,27)/t13-,16+/m0/s1.
What are the key properties of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 97473485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).