[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium

C20H27ClN3O3S+ — CID 9394045

IUPAC[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+]CC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H26ClN3O3S/c1-4-24(5-2)28(26,27)19-12-6-16(7-13-19)15(3)22-14-20(25)23-18-10-8-17(21)9-11-18/h6-13,15,22H,4-5,14H2,1-3H3,(H,23,25)/p+1/t15-/m0/s1
InChIKeyPBATYFVMFAYAQV-HNNXBMFYSA-O
MW424.97 g/mol
LogP2.63
Rot. Bonds9

About [2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium

[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium (PubChem CID 9394045) has the molecular formula C20H27ClN3O3S+ and a molecular weight of 424.97 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
PubChem CID9394045
Molecular FormulaC20H27ClN3O3S+
Molecular Weight424.97 g/mol
Exact Mass424.15
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+]CC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H26ClN3O3S/c1-4-24(5-2)28(26,27)19-12-6-16(7-13-19)15(3)22-14-20(25)23-18-10-8-17(21)9-11-18/h6-13,15,22H,4-5,14H2,1-3H3,(H,23,25)/p+1/t15-/m0/s1
InChIKeyPBATYFVMFAYAQV-HNNXBMFYSA-O
XLogP2.63
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 9394040
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]azanium
CID 8637227
[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8649883
[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9394051
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8897553
[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8651026
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 9393890
N-[1-(4-chlorophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 43872409
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 28547139
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 2224277
3-(4-chlorophenoxy)-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 108802951
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]azanium
CID 9306989

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium (CID 9394045) is [2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium is CCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+]CC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium?
The InChIKey is PBATYFVMFAYAQV-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H26ClN3O3S/c1-4-24(5-2)28(26,27)19-12-6-16(7-13-19)15(3)22-14-20(25)23-18-10-8-17(21)9-11-18/h6-13,15,22H,4-5,14H2,1-3H3,(H,23,25)/p+1/t15-/m0/s1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium?
[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium has a molecular weight of 424.97 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium is sourced from PubChem (CID 9394045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).