methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate

C15H23NO4S — CID 115625364

IUPACmethyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(S(=O)(=O)NCCC(C)(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-15(2,3)9-10-16-21(18,19)13-7-5-12(6-8-13)11-14(17)20-4/h5-8,16H,9-11H2,1-4H3
InChIKeyWUSUWLUTBSTFMA-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.12
Rot. Bonds6

About methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate

methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate (PubChem CID 115625364) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate
PubChem CID115625364
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Namemethyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(S(=O)(=O)NCCC(C)(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-15(2,3)9-10-16-21(18,19)13-7-5-12(6-8-13)11-14(17)20-4/h5-8,16H,9-11H2,1-4H3
InChIKeyWUSUWLUTBSTFMA-UHFFFAOYSA-N
XLogP2.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(2-cyclobutylethylsulfamoyl)phenyl]acetate
CID 115690444
2-[4-[(3-methoxy-3-oxopropyl)sulfamoyl]phenyl]acetic acid
CID 43665896
methyl 2-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]phenyl]acetate
CID 115625371
methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate
CID 10340660
methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate
CID 115756345
methyl 2-[4-(ethoxysulfamoyl)phenyl]acetate
CID 64973995
methyl 2-[4-(1,2-oxazol-3-ylmethylsulfamoyl)phenyl]acetate
CID 79481288
methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate
CID 56998733
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442
methyl 2-[4-[1-[[(4-chlorophenyl)sulfonylamino]methyl]cyclopropyl]phenyl]acetate
CID 18999568
methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate
CID 106898614
methyl 2-[5-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate
CID 118302036

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate (CID 115625364) is methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate is COC(=O)Cc1ccc(S(=O)(=O)NCCC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate?
The InChIKey is WUSUWLUTBSTFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-15(2,3)9-10-16-21(18,19)13-7-5-12(6-8-13)11-14(17)20-4/h5-8,16H,9-11H2,1-4H3.
What are the key properties of methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate?
methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate has a molecular weight of 313.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate is sourced from PubChem (CID 115625364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).