tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate

C12H18ClNO4S2 — CID 103100600

IUPACtert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate
SMILESCc1cc(S(=O)(=O)N[C@H](C)C(=O)OC(C)(C)C)sc1Cl
InChIInChI=1S/C12H18ClNO4S2/c1-7-6-9(19-10(7)13)20(16,17)14-8(2)11(15)18-12(3,4)5/h6,8,14H,1-5H3/t8-/m1/s1
InChIKeyDFAWTILKWPQEBX-MRVPVSSYSA-N
MW339.87 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate

tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate (PubChem CID 103100600) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate
PubChem CID103100600
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC Nametert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate
SMILESCc1cc(S(=O)(=O)N[C@H](C)C(=O)OC(C)(C)C)sc1Cl
InChIInChI=1S/C12H18ClNO4S2/c1-7-6-9(19-10(7)13)20(16,17)14-8(2)11(15)18-12(3,4)5/h6,8,14H,1-5H3/t8-/m1/s1
InChIKeyDFAWTILKWPQEBX-MRVPVSSYSA-N
XLogP2.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-Chloro-thiophene-2-sulfonylamino)-propionic acid tert-butyl ester
CID 69509793
tert-butyl (2R)-2-(thiophen-2-ylsulfonylamino)propanoate
CID 81004855
Tert-butyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3690889
Propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3799769
Methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate
CID 3866171
methyl (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate
CID 40820269
methyl (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate
CID 40820270
Methyl 2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-methylbutanoate
CID 43405586
Ethyl 2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate
CID 54960654
Ethyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]propanoate
CID 54960655
methyl (2S)-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-methylbutanoate
CID 60345688
Methyl 2-(5-chlorothiophene-2-sulfonamido)propanoate
CID 60639228

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate (CID 103100600) is tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate is Cc1cc(S(=O)(=O)N[C@H](C)C(=O)OC(C)(C)C)sc1Cl.
What is the InChIKey of tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate?
The InChIKey is DFAWTILKWPQEBX-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/c1-7-6-9(19-10(7)13)20(16,17)14-8(2)11(15)18-12(3,4)5/h6,8,14H,1-5H3/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate?
tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate has a molecular weight of 339.87 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate is sourced from PubChem (CID 103100600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).