(3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate

C17H22N2O6S2 — CID 43034141

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(CCSC)C(=O)OCc2cc(C)no2)cc1
InChIInChI=1S/C17H22N2O6S2/c1-12-10-14(25-18-12)11-24-17(20)16(8-9-26-3)19-27(21,22)15-6-4-13(23-2)5-7-15/h4-7,10,16,19H,8-9,11H2,1-3H3
InChIKeyQHUCRSVTULOQNL-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.14
Rot. Bonds10

About (3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate

(3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 43034141) has the molecular formula C17H22N2O6S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID43034141
Molecular FormulaC17H22N2O6S2
Molecular Weight414.51 g/mol
Exact Mass414.09
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(CCSC)C(=O)OCc2cc(C)no2)cc1
InChIInChI=1S/C17H22N2O6S2/c1-12-10-14(25-18-12)11-24-17(20)16(8-9-26-3)19-27(21,22)15-6-4-13(23-2)5-7-15/h4-7,10,16,19H,8-9,11H2,1-3H3
InChIKeyQHUCRSVTULOQNL-UHFFFAOYSA-N
XLogP2.14
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404775
(6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 43050042
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404524
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55539274
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 132936160
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24551133
N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46673518
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55562324

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 43034141) is (3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate is COc1ccc(S(=O)(=O)NC(CCSC)C(=O)OCc2cc(C)no2)cc1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is QHUCRSVTULOQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S2/c1-12-10-14(25-18-12)11-24-17(20)16(8-9-26-3)19-27(21,22)15-6-4-13(23-2)5-7-15/h4-7,10,16,19H,8-9,11H2,1-3H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
(3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 414.51 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 43034141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).