methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate

C12H18ClNO4S2 — CID 103100554

IUPACmethyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1cc(C)c(Cl)s1
InChIInChI=1S/C12H18ClNO4S2/c1-7(2)5-9(12(15)18-4)14-20(16,17)10-6-8(3)11(13)19-10/h6-7,9,14H,5H2,1-4H3
InChIKeyXFNVDRSYBYJFBF-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate

methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate (PubChem CID 103100554) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate
PubChem CID103100554
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC Namemethyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1cc(C)c(Cl)s1
InChIInChI=1S/C12H18ClNO4S2/c1-7(2)5-9(12(15)18-4)14-20(16,17)10-6-8(3)11(13)19-10/h6-7,9,14H,5H2,1-4H3
InChIKeyXFNVDRSYBYJFBF-UHFFFAOYSA-N
XLogP2.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pentanedioic acid
CID 103099643
tert-butyl (2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoate
CID 103100600
(2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
CID 107266601
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3513146
methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-hydroxypropanoate
CID 43405378
5-chloro-N-(1-cyanopropan-2-yl)-4-methylthiophene-2-sulfonamide
CID 103099943
methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 8798204
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]hexanoic acid
CID 103099825
methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate
CID 61060736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate (CID 103100554) is methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NS(=O)(=O)c1cc(C)c(Cl)s1.
What is the InChIKey of methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate?
The InChIKey is XFNVDRSYBYJFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/c1-7(2)5-9(12(15)18-4)14-20(16,17)10-6-8(3)11(13)19-10/h6-7,9,14H,5H2,1-4H3.
What are the key properties of methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate?
methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate has a molecular weight of 339.87 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 103100554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).