N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide

C21H25Cl2N5O3S — CID 23653999

IUPACN-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide
SMILESCNC(NS(=O)(=O)N1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIInChI=1S/C21H25Cl2N5O3S/c1-24-21(26-32(29,30)27-9-11-31-12-10-27)18-14-20(15-5-3-2-4-6-15)28(25-18)19-8-7-16(22)13-17(19)23/h2-8,13,20-21,24,26H,9-12,14H2,1H3
InChIKeySOJQOCKJVCALDK-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.01
Rot. Bonds7

About N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide

N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide (PubChem CID 23653999) has the molecular formula C21H25Cl2N5O3S and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide
PubChem CID23653999
Molecular FormulaC21H25Cl2N5O3S
Molecular Weight498.44 g/mol
Exact Mass497.11
IUPAC NameN-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide
SMILESCNC(NS(=O)(=O)N1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIInChI=1S/C21H25Cl2N5O3S/c1-24-21(26-32(29,30)27-9-11-31-12-10-27)18-14-20(15-5-3-2-4-6-15)28(25-18)19-8-7-16(22)13-17(19)23/h2-8,13,20-21,24,26H,9-12,14H2,1H3
InChIKeySOJQOCKJVCALDK-UHFFFAOYSA-N
XLogP3.01
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide?
The IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide (CID 23653999) is N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide.
What is the SMILES notation for N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide?
The canonical SMILES for N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide is CNC(NS(=O)(=O)N1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1.
What is the InChIKey of N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide?
The InChIKey is SOJQOCKJVCALDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3S/c1-24-21(26-32(29,30)27-9-11-31-12-10-27)18-14-20(15-5-3-2-4-6-15)28(25-18)19-8-7-16(22)13-17(19)23/h2-8,13,20-21,24,26H,9-12,14H2,1H3.
What are the key properties of N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide?
N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide has a molecular weight of 498.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-(methylamino)methyl]morpholine-4-sulfonamide is sourced from PubChem (CID 23653999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).