N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide

C21H24N4O5S — CID 2909349

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(N(CC(O)Cn2nc(C)cc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O5S/c1-15-8-10-18(11-9-15)24(14-19(26)13-23-17(3)12-16(2)22-23)31(29,30)21-7-5-4-6-20(21)25(27)28/h4-12,19,26H,13-14H2,1-3H3
InChIKeyFEOIFNAIEGTVFA-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.97
Rot. Bonds8

About N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide

N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide (PubChem CID 2909349) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
PubChem CID2909349
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(N(CC(O)Cn2nc(C)cc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O5S/c1-15-8-10-18(11-9-15)24(14-19(26)13-23-17(3)12-16(2)22-23)31(29,30)21-7-5-4-6-20(21)25(27)28/h4-12,19,26H,13-14H2,1-3H3
InChIKeyFEOIFNAIEGTVFA-UHFFFAOYSA-N
XLogP2.97
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide (CID 2909349) is N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide is Cc1ccc(N(CC(O)Cn2nc(C)cc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The InChIKey is FEOIFNAIEGTVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-15-8-10-18(11-9-15)24(14-19(26)13-23-17(3)12-16(2)22-23)31(29,30)21-7-5-4-6-20(21)25(27)28/h4-12,19,26H,13-14H2,1-3H3.
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide has a molecular weight of 444.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 2909349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).