N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide

C20H28N4O4S — CID 24982266

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1cc(C)n(CCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1
InChIInChI=1S/C20H28N4O4S/c1-15-5-6-18(14-19(15)29(26,27)23-9-11-28-12-10-23)20(25)21-7-4-8-24-17(3)13-16(2)22-24/h5-6,13-14H,4,7-12H2,1-3H3,(H,21,25)
InChIKeyWGVQFUIQMUYBSH-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.65
Rot. Bonds7

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 24982266) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
PubChem CID24982266
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1cc(C)n(CCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1
InChIInChI=1S/C20H28N4O4S/c1-15-5-6-18(14-19(15)29(26,27)23-9-11-28-12-10-23)20(25)21-7-4-8-24-17(3)13-16(2)22-24/h5-6,13-14H,4,7-12H2,1-3H3,(H,21,25)
InChIKeyWGVQFUIQMUYBSH-UHFFFAOYSA-N
XLogP1.65
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide (CID 24982266) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide is Cc1cc(C)n(CCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is WGVQFUIQMUYBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-15-5-6-18(14-19(15)29(26,27)23-9-11-28-12-10-23)20(25)21-7-4-8-24-17(3)13-16(2)22-24/h5-6,13-14H,4,7-12H2,1-3H3,(H,21,25).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 420.54 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 24982266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).