ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate

C13H25NO4S — CID 84569914

IUPACethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate
SMILESCCCCS(=O)(=O)N(CC(C)C(=O)OCC)C1CC1
InChIInChI=1S/C13H25NO4S/c1-4-6-9-19(16,17)14(12-7-8-12)10-11(3)13(15)18-5-2/h11-12H,4-10H2,1-3H3
InChIKeyIHHJVRAWEINZQL-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.78
Rot. Bonds9

About ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate

ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate (PubChem CID 84569914) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate
PubChem CID84569914
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Nameethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate
SMILESCCCCS(=O)(=O)N(CC(C)C(=O)OCC)C1CC1
InChIInChI=1S/C13H25NO4S/c1-4-6-9-19(16,17)14(12-7-8-12)10-11(3)13(15)18-5-2/h11-12H,4-10H2,1-3H3
InChIKeyIHHJVRAWEINZQL-UHFFFAOYSA-N
XLogP1.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[cyclopropyl(2-hydroxyethylsulfonyl)amino]acetate
CID 79589738
N-butyl-N-cyclopropyl-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972501
2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 54918049
N-propan-2-yl-N-pyrrolidin-3-ylbutane-1-sulfonamide
CID 82177219
3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanoic acid
CID 63857314
ethyl 2-methylhexanoate
CID 12714009
N-cyclopropyl-N-(piperidin-2-ylmethyl)butane-1-sulfonamide
CID 106630038
ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate
CID 84558739
3-[cyclopropyl(3-methylbutyl)sulfamoyl]propanoic acid
CID 60951410
ethyl 2-[cyclopropyl(methylsulfonylmethylsulfonyl)amino]acetate
CID 82842680
3-[cyclopropyl(propyl)sulfamoyl]propanoic acid
CID 43270296
2-[butyl(cyclopropyl)sulfamoyl]acetic acid
CID 60950849

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate (CID 84569914) is ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate is CCCCS(=O)(=O)N(CC(C)C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate?
The InChIKey is IHHJVRAWEINZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-4-6-9-19(16,17)14(12-7-8-12)10-11(3)13(15)18-5-2/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate?
ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate has a molecular weight of 291.41 g/mol, XLogP of 1.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[butylsulfonyl(cyclopropyl)amino]-2-methylpropanoate is sourced from PubChem (CID 84569914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).