N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

C21H32N4O3S — CID 25163266

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCCCn2nc(C)cc2C)cc1
InChIInChI=1S/C21H32N4O3S/c1-15(2)13-20(24-29(27,28)19-9-7-16(3)8-10-19)21(26)22-11-6-12-25-18(5)14-17(4)23-25/h7-10,14-15,20,24H,6,11-13H2,1-5H3,(H,22,26)
InChIKeyYLRKTBBWKGLBDZ-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.71
Rot. Bonds10

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (PubChem CID 25163266) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
PubChem CID25163266
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCCCn2nc(C)cc2C)cc1
InChIInChI=1S/C21H32N4O3S/c1-15(2)13-20(24-29(27,28)19-9-7-16(3)8-10-19)21(26)22-11-6-12-25-18(5)14-17(4)23-25/h7-10,14-15,20,24H,6,11-13H2,1-5H3,(H,22,26)
InChIKeyYLRKTBBWKGLBDZ-UHFFFAOYSA-N
XLogP2.71
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (CID 25163266) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCCCn2nc(C)cc2C)cc1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The InChIKey is YLRKTBBWKGLBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-15(2)13-20(24-29(27,28)19-9-7-16(3)8-10-19)21(26)22-11-6-12-25-18(5)14-17(4)23-25/h7-10,14-15,20,24H,6,11-13H2,1-5H3,(H,22,26).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide has a molecular weight of 420.58 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 25163266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).