[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C16H16ClNO5S2 — CID 8843793

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H16ClNO5S2/c1-10-3-5-12(6-4-10)25(21,22)18-11(2)16(20)23-9-13(19)14-7-8-15(17)24-14/h3-8,11,18H,9H2,1-2H3/t11-/m0/s1
InChIKeyBCDIEODRIZSBIJ-NSHDSACASA-N
MW401.89 g/mol
LogP2.80
Rot. Bonds7

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 8843793) has the molecular formula C16H16ClNO5S2 and a molecular weight of 401.89 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID8843793
Molecular FormulaC16H16ClNO5S2
Molecular Weight401.89 g/mol
Exact Mass401.02
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H16ClNO5S2/c1-10-3-5-12(6-4-10)25(21,22)18-11(2)16(20)23-9-13(19)14-7-8-15(17)24-14/h3-8,11,18H,9H2,1-2H3/t11-/m0/s1
InChIKeyBCDIEODRIZSBIJ-NSHDSACASA-N
XLogP2.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16572280
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841855
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8844031
ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16599879
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565526
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 42902975

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 8843793) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is BCDIEODRIZSBIJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClNO5S2/c1-10-3-5-12(6-4-10)25(21,22)18-11(2)16(20)23-9-13(19)14-7-8-15(17)24-14/h3-8,11,18H,9H2,1-2H3/t11-/m0/s1.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 401.89 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8843793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).