N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide

C22H23Cl2N3O4S — CID 57395028

IUPACN-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide
SMILESCC(C)Oc1cc(CCC(=O)NS(=O)(=O)c2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H23Cl2N3O4S/c1-15(2)31-22-13-18(27(25-22)14-16-8-9-17(23)12-20(16)24)10-11-21(28)26-32(29,30)19-6-4-3-5-7-19/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,26,28)
InChIKeyXELDUUXHMMCDOV-UHFFFAOYSA-N
MW496.42 g/mol
LogP4.46
Rot. Bonds9

About N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide

N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide (PubChem CID 57395028) has the molecular formula C22H23Cl2N3O4S and a molecular weight of 496.42 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide
PubChem CID57395028
Molecular FormulaC22H23Cl2N3O4S
Molecular Weight496.42 g/mol
Exact Mass495.08
IUPAC NameN-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide
SMILESCC(C)Oc1cc(CCC(=O)NS(=O)(=O)c2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H23Cl2N3O4S/c1-15(2)31-22-13-18(27(25-22)14-16-8-9-17(23)12-20(16)24)10-11-21(28)26-32(29,30)19-6-4-3-5-7-19/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,26,28)
InChIKeyXELDUUXHMMCDOV-UHFFFAOYSA-N
XLogP4.46
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-butoxy-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 16036134
3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-(pentylsulfonyl)propanamide
CID 57391546
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57393295
N-(cyclohexylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57393296
3-[1-(2,4-dichlorobenzyl)-3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57393297
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanoic acid
CID 57395027
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(hexylsulfonyl)propanamide
CID 57396779
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide
CID 57396780
N-(benzylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57396781
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(propylsulfonyl)propanamide
CID 57396784
3-[3-(benzyloxy)-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57398546
N-(butylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57400212

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
The IUPAC name of N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide (CID 57395028) is N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide is CC(C)Oc1cc(CCC(=O)NS(=O)(=O)c2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
The InChIKey is XELDUUXHMMCDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4S/c1-15(2)31-22-13-18(27(25-22)14-16-8-9-17(23)12-20(16)24)10-11-21(28)26-32(29,30)19-6-4-3-5-7-19/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,26,28).
What are the key properties of N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide has a molecular weight of 496.42 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide is sourced from PubChem (CID 57395028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).