methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate

C11H17ClN2O4S2 — CID 61046889

IUPACmethyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C11H17ClN2O4S2/c1-8(2)7-14(5-4-9(15)18-3)20(16,17)10-6-13-11(12)19-10/h6,8H,4-5,7H2,1-3H3
InChIKeyHSSOJNYOVGNJHX-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.01
Rot. Bonds7

About methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate

methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate (PubChem CID 61046889) has the molecular formula C11H17ClN2O4S2 and a molecular weight of 340.85 g/mol. Its IUPAC name is methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate
PubChem CID61046889
Molecular FormulaC11H17ClN2O4S2
Molecular Weight340.85 g/mol
Exact Mass340.03
IUPAC Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C11H17ClN2O4S2/c1-8(2)7-14(5-4-9(15)18-3)20(16,17)10-6-13-11(12)19-10/h6,8H,4-5,7H2,1-3H3
InChIKeyHSSOJNYOVGNJHX-UHFFFAOYSA-N
XLogP2.01
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate (CID 61046889) is methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)S(=O)(=O)c1cnc(Cl)s1.
What is the InChIKey of methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
The InChIKey is HSSOJNYOVGNJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O4S2/c1-8(2)7-14(5-4-9(15)18-3)20(16,17)10-6-13-11(12)19-10/h6,8H,4-5,7H2,1-3H3.
What are the key properties of methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate has a molecular weight of 340.85 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 61046889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).