2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C20H19Cl2N3O4S — CID 67609479

IUPAC2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)c(C)c1CC(=O)O
InChIInChI=1S/C20H19Cl2N3O4S/c1-12-17(10-20(26)27)13(2)25(23-12)11-14-4-3-5-16(8-14)24-30(28,29)19-9-15(21)6-7-18(19)22/h3-9,24H,10-11H2,1-2H3,(H,26,27)
InChIKeyMDZHJNBQGUDARS-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.28
Rot. Bonds7

About 2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 67609479) has the molecular formula C20H19Cl2N3O4S and a molecular weight of 468.36 g/mol. Its IUPAC name is 2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID67609479
Molecular FormulaC20H19Cl2N3O4S
Molecular Weight468.36 g/mol
Exact Mass467.05
IUPAC Name2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)c(C)c1CC(=O)O
InChIInChI=1S/C20H19Cl2N3O4S/c1-12-17(10-20(26)27)13(2)25(23-12)11-14-4-3-5-16(8-14)24-30(28,29)19-9-15(21)6-7-18(19)22/h3-9,24H,10-11H2,1-2H3,(H,26,27)
InChIKeyMDZHJNBQGUDARS-UHFFFAOYSA-N
XLogP4.28
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688791
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide
CID 22206752
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
3-[(2,5-dichlorophenyl)sulfonylamino]-N-ethyl-N-methylbenzamide
CID 134057882
methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate
CID 55895347
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 27331227
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
CID 26540851
2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 163509890
N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide
CID 26690994
2,5-dichloro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 7303996
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 79225299

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 67609479) is 2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is MDZHJNBQGUDARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4S/c1-12-17(10-20(26)27)13(2)25(23-12)11-14-4-3-5-16(8-14)24-30(28,29)19-9-15(21)6-7-18(19)22/h3-9,24H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 468.36 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67609479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).