N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide

C21H23N5O4S — CID 26997204

IUPACN,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C21H23N5O4S/c1-25(2)31(29,30)19-10-6-7-17(13-19)21(28)24-23-20(27)12-11-16-14-22-26(15-16)18-8-4-3-5-9-18/h3-10,13-15H,11-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeySQSOFLKOUPXOPH-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.52
Rot. Bonds7

About N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide

N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide (PubChem CID 26997204) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide
PubChem CID26997204
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C21H23N5O4S/c1-25(2)31(29,30)19-10-6-7-17(13-19)21(28)24-23-20(27)12-11-16-14-22-26(15-16)18-8-4-3-5-9-18/h3-10,13-15H,11-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeySQSOFLKOUPXOPH-UHFFFAOYSA-N
XLogP1.52
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(dimethylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000628
N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
CID 24639201
1-methyl-N'-[3-(1-phenylpyrazol-4-yl)propanoyl]indole-3-carbohydrazide
CID 26815658
N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 26809580
N'-[2-(3-methylphenoxy)acetyl]-3-(1-phenylpyrazol-4-yl)propanehydrazide
CID 35768091
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 16621818
N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide
CID 9473120
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 31544557
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenylpyrazole-4-carboxamide
CID 26244337
N-methyl-3-(1-phenylpyrazol-4-yl)-N-[1-(3-sulfamoylphenyl)ethyl]propanamide
CID 56532369
N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 56513417
N'-[2-(4-fluorophenoxy)acetyl]-3-(1-phenylpyrazol-4-yl)propanehydrazide
CID 26782133

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide (CID 26997204) is N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCc2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide?
The InChIKey is SQSOFLKOUPXOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-25(2)31(29,30)19-10-6-7-17(13-19)21(28)24-23-20(27)12-11-16-14-22-26(15-16)18-8-4-3-5-9-18/h3-10,13-15H,11-12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide?
N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 26997204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).