[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate

C15H21NO5S — CID 10404177

IUPAC[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H]1O[C@H]1[C@@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO5S/c1-9-5-7-13(8-6-9)22(18,19)16-10(2)14-15(21-14)11(3)20-12(4)17/h5-8,10-11,14-16H,1-4H3/t10-,11+,14+,15+/m1/s1
InChIKeyPHHRTCJWKZQXMI-PKIAMQTDSA-N
MW327.40 g/mol
LogP1.38
Rot. Bonds6

About [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate

[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate (PubChem CID 10404177) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate
PubChem CID10404177
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H]1O[C@H]1[C@@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO5S/c1-9-5-7-13(8-6-9)22(18,19)16-10(2)14-15(21-14)11(3)20-12(4)17/h5-8,10-11,14-16H,1-4H3/t10-,11+,14+,15+/m1/s1
InChIKeyPHHRTCJWKZQXMI-PKIAMQTDSA-N
XLogP1.38
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate with MolForge

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Related Compounds

(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
4-methyl-N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]benzenesulfonamide
CID 10060253
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764387
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
[(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate
CID 14789144
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate (CID 10404177) is [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@@H]1O[C@H]1[C@@H](C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate?
The InChIKey is PHHRTCJWKZQXMI-PKIAMQTDSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-9-5-7-13(8-6-9)22(18,19)16-10(2)14-15(21-14)11(3)20-12(4)17/h5-8,10-11,14-16H,1-4H3/t10-,11+,14+,15+/m1/s1.
What are the key properties of [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate?
[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate has a molecular weight of 327.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate is sourced from PubChem (CID 10404177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).