propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

C15H23NO4S2 — CID 3668792

IUPACpropan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1cccc(C)c1)C(=O)OC(C)C
InChIInChI=1S/C15H23NO4S2/c1-11(2)20-15(17)14(8-9-21-4)16-22(18,19)13-7-5-6-12(3)10-13/h5-7,10-11,14,16H,8-9H2,1-4H3
InChIKeyFJMGYACSHDPIJY-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.35
Rot. Bonds8

About propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 3668792) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID3668792
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Namepropan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1cccc(C)c1)C(=O)OC(C)C
InChIInChI=1S/C15H23NO4S2/c1-11(2)20-15(17)14(8-9-21-4)16-22(18,19)13-7-5-6-12(3)10-13/h5-7,10-11,14,16H,8-9H2,1-4H3
InChIKeyFJMGYACSHDPIJY-UHFFFAOYSA-N
XLogP2.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 132936160
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953870
propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3702706
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55420201
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
CID 21233948
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323986
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 3668792) is propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1cccc(C)c1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is FJMGYACSHDPIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-11(2)20-15(17)14(8-9-21-4)16-22(18,19)13-7-5-6-12(3)10-13/h5-7,10-11,14,16H,8-9H2,1-4H3.
What are the key properties of propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 345.49 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3668792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).