[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C23H23ClN2O5S2 — CID 4685879

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C23H23ClN2O5S2/c1-32-14-13-21(26-33(29,30)18-11-9-17(24)10-12-18)23(28)31-15-22(27)25-20-8-4-6-16-5-2-3-7-19(16)20/h2-12,21,26H,13-15H2,1H3,(H,25,27)
InChIKeyRBDRUVAHOMOHER-UHFFFAOYSA-N
MW507.03 g/mol
LogP4.08
Rot. Bonds10

About [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 4685879) has the molecular formula C23H23ClN2O5S2 and a molecular weight of 507.03 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID4685879
Molecular FormulaC23H23ClN2O5S2
Molecular Weight507.03 g/mol
Exact Mass506.07
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C23H23ClN2O5S2/c1-32-14-13-21(26-33(29,30)18-11-9-17(24)10-12-18)23(28)31-15-22(27)25-20-8-4-6-16-5-2-3-7-19(16)20/h2-12,21,26H,13-15H2,1H3,(H,25,27)
InChIKeyRBDRUVAHOMOHER-UHFFFAOYSA-N
XLogP4.08
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324115
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323986
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2097174
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 2409511
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 41101684
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404524
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2366566
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4002334
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4829943

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 4685879) is [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is RBDRUVAHOMOHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S2/c1-32-14-13-21(26-33(29,30)18-11-9-17(24)10-12-18)23(28)31-15-22(27)25-20-8-4-6-16-5-2-3-7-19(16)20/h2-12,21,26H,13-15H2,1H3,(H,25,27).
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 507.03 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4685879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).