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

C15H23NO4S2 — CID 3569774

IUPACpropan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)C
InChIInChI=1S/C15H23NO4S2/c1-11(2)20-15(17)14(9-10-21-4)16-22(18,19)13-7-5-12(3)6-8-13/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyMJHNEZSXZSUJTB-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.35
Rot. Bonds8

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

propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 3569774) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID3569774
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Namepropan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)C
InChIInChI=1S/C15H23NO4S2/c1-11(2)20-15(17)14(9-10-21-4)16-22(18,19)13-7-5-12(3)6-8-13/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyMJHNEZSXZSUJTB-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-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 132936160
N-(3-butoxypropyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46652731
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3702706
N-[1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46651971

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 3569774) is propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is MJHNEZSXZSUJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-11(2)20-15(17)14(9-10-21-4)16-22(18,19)13-7-5-12(3)6-8-13/h5-8,11,14,16H,9-10H2,1-4H3.
What are the key properties of propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
propan-2-yl 2-[(4-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-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3569774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).