2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine

C20H30N4O3S — CID 86884963

IUPAC2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)c1nn(C)c(N2CCOCC2)c1CNCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30N4O3S/c1-16(2)19-18(20(23(3)22-19)24-10-12-27-13-11-24)15-21-9-14-28(25,26)17-7-5-4-6-8-17/h4-8,16,21H,9-15H2,1-3H3
InChIKeyHPBYUFDNMOSWGE-UHFFFAOYSA-N
MW406.55 g/mol
LogP1.94
Rot. Bonds8

About 2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine

2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine (PubChem CID 86884963) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
PubChem CID86884963
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)c1nn(C)c(N2CCOCC2)c1CNCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30N4O3S/c1-16(2)19-18(20(23(3)22-19)24-10-12-27-13-11-24)15-21-9-14-28(25,26)17-7-5-4-6-8-17/h4-8,16,21H,9-15H2,1-3H3
InChIKeyHPBYUFDNMOSWGE-UHFFFAOYSA-N
XLogP1.94
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-2-ol
CID 51104664
3-methyl-1-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methylamino]butan-2-ol
CID 111421990
1-[[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclobutan-1-ol
CID 111114620
4-methyl-5-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methylamino]pentan-2-ol
CID 111448755
(1S)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 95143525
1-[4-(2-methoxyethoxy)phenyl]-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 86884947
2-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methylamino]propanamide
CID 51104825
1-[3-(imidazol-1-ylmethyl)phenyl]-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 86884903
1-(4-fluorophenoxy)-3-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-2-ol
CID 86884985
1-(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine
CID 86884978
2-(3,4-dimethoxyphenyl)-2-methyl-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 86895599
N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 55134728

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine (CID 86884963) is 2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine is CC(C)c1nn(C)c(N2CCOCC2)c1CNCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is HPBYUFDNMOSWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-16(2)19-18(20(23(3)22-19)24-10-12-27-13-11-24)15-21-9-14-28(25,26)17-7-5-4-6-8-17/h4-8,16,21H,9-15H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 406.55 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 86884963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).