[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

C24H26N2O5S2 — CID 55323986

IUPAC[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C24H26N2O5S2/c1-17(23(27)25-21-14-8-10-18-9-6-7-13-20(18)21)31-24(28)22(15-16-32-2)26-33(29,30)19-11-4-3-5-12-19/h3-14,17,22,26H,15-16H2,1-2H3,(H,25,27)
InChIKeyXINSZBDVIZOSJA-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.81
Rot. Bonds10

About [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (PubChem CID 55323986) has the molecular formula C24H26N2O5S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
PubChem CID55323986
Molecular FormulaC24H26N2O5S2
Molecular Weight486.62 g/mol
Exact Mass486.13
IUPAC Name[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C24H26N2O5S2/c1-17(23(27)25-21-14-8-10-18-9-6-7-13-20(18)21)31-24(28)22(15-16-32-2)26-33(29,30)19-11-4-3-5-12-19/h3-14,17,22,26H,15-16H2,1-2H3,(H,25,27)
InChIKeyXINSZBDVIZOSJA-UHFFFAOYSA-N
XLogP3.81
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
CID 55326484
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55420201
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 41294681
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323915
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 41294671
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55420250
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4685879
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
[(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7567592
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The IUPAC name of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (CID 55323986) is [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.
What is the SMILES notation for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The canonical SMILES for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The InChIKey is XINSZBDVIZOSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S2/c1-17(23(27)25-21-14-8-10-18-9-6-7-13-20(18)21)31-24(28)22(15-16-32-2)26-33(29,30)19-11-4-3-5-12-19/h3-14,17,22,26H,15-16H2,1-2H3,(H,25,27).
What are the key properties of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate has a molecular weight of 486.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is sourced from PubChem (CID 55323986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).