methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate

C13H19ClN2O5S2 — CID 3513146

IUPACmethyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H19ClN2O5S2/c1-8(2)6-9(13(18)21-3)16-11(17)7-15-23(19,20)12-5-4-10(14)22-12/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyKWPFKOQJVZTAFH-UHFFFAOYSA-N
MW382.89 g/mol
LogP1.38
Rot. Bonds8

About methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate

methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate (PubChem CID 3513146) has the molecular formula C13H19ClN2O5S2 and a molecular weight of 382.89 g/mol. Its IUPAC name is methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
PubChem CID3513146
Molecular FormulaC13H19ClN2O5S2
Molecular Weight382.89 g/mol
Exact Mass382.04
IUPAC Namemethyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H19ClN2O5S2/c1-8(2)6-9(13(18)21-3)16-11(17)7-15-23(19,20)12-5-4-10(14)22-12/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyKWPFKOQJVZTAFH-UHFFFAOYSA-N
XLogP1.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3298389
methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3750303
methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3781843
(2S)-2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-3-methylbutanoic acid
CID 119359903
methyl 3-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 3476036
methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate
CID 74226102
N-(3-aminobutyl)-2-[(5-chlorothiophen-2-yl)sulfonylamino]acetamide
CID 119498376
methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-hydroxypropanoate
CID 43405378
methyl 4-methyl-2-[[2-[(4-propylphenyl)sulfonylamino]acetyl]amino]pentanoate
CID 3563326
2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 112998754
4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid
CID 119188469
methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate
CID 103100554

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate (CID 3513146) is methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The InChIKey is KWPFKOQJVZTAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O5S2/c1-8(2)6-9(13(18)21-3)16-11(17)7-15-23(19,20)12-5-4-10(14)22-12/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate has a molecular weight of 382.89 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 3513146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).