methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate

C9H13ClN2O4S2 — CID 61047433

IUPACmethyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C9H13ClN2O4S2/c1-12(5-3-4-7(13)16-2)18(14,15)8-6-11-9(10)17-8/h6H,3-5H2,1-2H3
InChIKeyGHARYFVOJCUGPM-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.37
Rot. Bonds6

About methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate

methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate (PubChem CID 61047433) has the molecular formula C9H13ClN2O4S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate
PubChem CID61047433
Molecular FormulaC9H13ClN2O4S2
Molecular Weight312.80 g/mol
Exact Mass312.00
IUPAC Namemethyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C9H13ClN2O4S2/c1-12(5-3-4-7(13)16-2)18(14,15)8-6-11-9(10)17-8/h6H,3-5H2,1-2H3
InChIKeyGHARYFVOJCUGPM-UHFFFAOYSA-N
XLogP1.37
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate (CID 61047433) is methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1cnc(Cl)s1.
What is the InChIKey of methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate?
The InChIKey is GHARYFVOJCUGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S2/c1-12(5-3-4-7(13)16-2)18(14,15)8-6-11-9(10)17-8/h6H,3-5H2,1-2H3.
What are the key properties of methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate?
methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate has a molecular weight of 312.80 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 61047433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).