[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium

C20H32N5O3S+ — CID 8651026

IUPAC[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
SMILESCCN(CC)S(=O)(=O)c1ccc([C@@H](C)[NH2+]CC(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C20H31N5O3S/c1-7-25(8-2)29(27,28)18-11-9-17(10-12-18)14(3)21-13-19(26)22-20-15(4)23-24(6)16(20)5/h9-12,14,21H,7-8,13H2,1-6H3,(H,22,26)/p+1/t14-/m1/s1
InChIKeyXWSGRVJRSSWKQR-CQSZACIVSA-O
MW422.58 g/mol
LogP1.33
Rot. Bonds9

About [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium

[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium (PubChem CID 8651026) has the molecular formula C20H32N5O3S+ and a molecular weight of 422.58 g/mol. Its IUPAC name is [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
PubChem CID8651026
Molecular FormulaC20H32N5O3S+
Molecular Weight422.58 g/mol
Exact Mass422.22
IUPAC Name[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
SMILESCCN(CC)S(=O)(=O)c1ccc([C@@H](C)[NH2+]CC(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C20H31N5O3S/c1-7-25(8-2)29(27,28)18-11-9-17(10-12-18)14(3)21-13-19(26)22-20-15(4)23-24(6)16(20)5/h9-12,14,21H,7-8,13H2,1-6H3,(H,22,26)/p+1/t14-/m1/s1
InChIKeyXWSGRVJRSSWKQR-CQSZACIVSA-O
XLogP1.33
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium with MolForge

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Related Compounds

[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9394051
[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 9394045
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 9394040
[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8649883
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 9393890
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8996223
[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8998539
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897851
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]azanium
CID 9334966
[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium
CID 8650554
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]azanium
CID 8637227
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8830344

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
The IUPAC name of [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium (CID 8651026) is [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium.
What is the SMILES notation for [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
The canonical SMILES for [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium is CCN(CC)S(=O)(=O)c1ccc([C@@H](C)[NH2+]CC(=O)Nc2c(C)nn(C)c2C)cc1.
What is the InChIKey of [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
The InChIKey is XWSGRVJRSSWKQR-CQSZACIVSA-O. The full InChI is InChI=1S/C20H31N5O3S/c1-7-25(8-2)29(27,28)18-11-9-17(10-12-18)14(3)21-13-19(26)22-20-15(4)23-24(6)16(20)5/h9-12,14,21H,7-8,13H2,1-6H3,(H,22,26)/p+1/t14-/m1/s1.
What are the key properties of [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium has a molecular weight of 422.58 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium is sourced from PubChem (CID 8651026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).