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

C22H29Cl2N3O4S — CID 57393296

IUPACN-cyclohexylsulfonyl-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/C22H29Cl2N3O4S/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/h8-9,12-13,15,19H,3-7,10-11,14H2,1-2H3,(H,26,28)
InChIKeyJAKKMZKJZCZODO-UHFFFAOYSA-N
MW502.46 g/mol
LogP4.74
Rot. Bonds9

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

N-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide (PubChem CID 57393296) has the molecular formula C22H29Cl2N3O4S and a molecular weight of 502.46 g/mol. Its IUPAC name is N-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide.

Molecular Properties

Compound NameN-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide
PubChem CID57393296
Molecular FormulaC22H29Cl2N3O4S
Molecular Weight502.46 g/mol
Exact Mass501.13
IUPAC NameN-cyclohexylsulfonyl-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/C22H29Cl2N3O4S/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/h8-9,12-13,15,19H,3-7,10-11,14H2,1-2H3,(H,26,28)
InChIKeyJAKKMZKJZCZODO-UHFFFAOYSA-N
XLogP4.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.74
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
(2E)-3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-(pentylsulfonyl)acrylamide
CID 56949692
(2E)-3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-[(3-methylbutyl)sulfonyl]acrylamide
CID 56949693
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
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-(phenylsulfonyl)propanamide
CID 57395028
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
(2E)-3-[1-[2-chloro-4-(trifluoromethyl)benzyl]-3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-N-[(3-methylbutyl)sulfonyl]acrylamide
CID 57396782

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
The IUPAC name of N-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide (CID 57393296) is N-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide.
What is the SMILES notation for N-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
The canonical SMILES for N-cyclohexylsulfonyl-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-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
The InChIKey is JAKKMZKJZCZODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O4S/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/h8-9,12-13,15,19H,3-7,10-11,14H2,1-2H3,(H,26,28).
What are the key properties of N-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide?
N-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide has a molecular weight of 502.46 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylsulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanamide is sourced from PubChem (CID 57393296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).