1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide

C20H21Cl2N3O2S — CID 56582174

IUPAC1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O2S/c1-25(28(26,27)14-15-9-10-18(21)19(22)12-15)11-5-8-17-13-20(24-23-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,23,24)
InChIKeyHBFTWFBXMSDGOR-UHFFFAOYSA-N
MW438.38 g/mol
LogP4.78
Rot. Bonds8

About 1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide

1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide (PubChem CID 56582174) has the molecular formula C20H21Cl2N3O2S and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide
PubChem CID56582174
Molecular FormulaC20H21Cl2N3O2S
Molecular Weight438.38 g/mol
Exact Mass437.07
IUPAC Name1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O2S/c1-25(28(26,27)14-15-9-10-18(21)19(22)12-15)11-5-8-17-13-20(24-23-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,23,24)
InChIKeyHBFTWFBXMSDGOR-UHFFFAOYSA-N
XLogP4.78
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide (CID 56582174) is 1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide is CN(CCCc1cc(-c2ccccc2)n[nH]1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide?
The InChIKey is HBFTWFBXMSDGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S/c1-25(28(26,27)14-15-9-10-18(21)19(22)12-15)11-5-8-17-13-20(24-23-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,23,24).
What are the key properties of 1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide?
1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide has a molecular weight of 438.38 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]methanesulfonamide is sourced from PubChem (CID 56582174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).