methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate

C12H19NO4S2 — CID 65246530

IUPACmethyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1cc(C)c(C)s1
InChIInChI=1S/C12H19NO4S2/c1-9-7-11(18-10(9)2)8-13-19(15,16)6-4-5-12(14)17-3/h7,13H,4-6,8H2,1-3H3
InChIKeyRMAWMSKQHVHINH-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.74
Rot. Bonds7

About methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate

methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate (PubChem CID 65246530) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate
PubChem CID65246530
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Namemethyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1cc(C)c(C)s1
InChIInChI=1S/C12H19NO4S2/c1-9-7-11(18-10(9)2)8-13-19(15,16)6-4-5-12(14)17-3/h7,13H,4-6,8H2,1-3H3
InChIKeyRMAWMSKQHVHINH-UHFFFAOYSA-N
XLogP1.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)methyl]propane-1-sulfonamide
CID 65245329
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(methylamino)ethanesulfonamide
CID 65243947
1-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]methanesulfonamide
CID 65245746
methyl 2-(4,5-dimethylthiophen-2-yl)acetate
CID 13351277
methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate
CID 114954662
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 79570103
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
CID 63311717
methyl 4-(1,2-oxazol-3-ylmethylsulfamoyl)butanoate
CID 79477880
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate
CID 61457372
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]butanoate
CID 115303566

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate (CID 65246530) is methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NCc1cc(C)c(C)s1.
What is the InChIKey of methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate?
The InChIKey is RMAWMSKQHVHINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-9-7-11(18-10(9)2)8-13-19(15,16)6-4-5-12(14)17-3/h7,13H,4-6,8H2,1-3H3.
What are the key properties of methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate?
methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate has a molecular weight of 305.42 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate is sourced from PubChem (CID 65246530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).