[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate

C16H23ClN2O5S — CID 8744665

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C16H23ClN2O5S/c1-4-5-9-25(22,23)19-12(3)16(21)24-10-15(20)18-14-8-6-7-13(17)11(14)2/h6-8,12,19H,4-5,9-10H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyQJPFXKVLPNTTLX-LBPRGKRZSA-N
MW390.89 g/mol
LogP2.24
Rot. Bonds9

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate (PubChem CID 8744665) has the molecular formula C16H23ClN2O5S and a molecular weight of 390.89 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
PubChem CID8744665
Molecular FormulaC16H23ClN2O5S
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C16H23ClN2O5S/c1-4-5-9-25(22,23)19-12(3)16(21)24-10-15(20)18-14-8-6-7-13(17)11(14)2/h6-8,12,19H,4-5,9-10H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyQJPFXKVLPNTTLX-LBPRGKRZSA-N
XLogP2.24
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
CID 8744573
N-(3-chloro-2-methylphenyl)butane-1-sulfonamide
CID 22774000
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209293
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049
N-(3-chloro-2-methylphenyl)-2-propylsulfonylacetamide
CID 47207514
N-(3-chloro-2-methylphenyl)-2-(ethylsulfonylamino)acetamide
CID 112997974
N-(3-chloro-2-methylphenyl)-3-methoxybutanamide
CID 47091350
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936166
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782625

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate (CID 8744665) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The InChIKey is QJPFXKVLPNTTLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23ClN2O5S/c1-4-5-9-25(22,23)19-12(3)16(21)24-10-15(20)18-14-8-6-7-13(17)11(14)2/h6-8,12,19H,4-5,9-10H2,1-3H3,(H,18,20)/t12-/m0/s1.
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate has a molecular weight of 390.89 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 8744665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).