methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate

C15H21NO5S — CID 54247289

IUPACmethyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCCCS(=O)(=O)Nc1ccc2c(c1)CCC(C(=O)OC)O2
InChIInChI=1S/C15H21NO5S/c1-3-4-9-22(18,19)16-12-6-8-13-11(10-12)5-7-14(21-13)15(17)20-2/h6,8,10,14,16H,3-5,7,9H2,1-2H3
InChIKeyQUDVZELMGOXMFM-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.10
Rot. Bonds6

About methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate

methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 54247289) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID54247289
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCCCS(=O)(=O)Nc1ccc2c(c1)CCC(C(=O)OC)O2
InChIInChI=1S/C15H21NO5S/c1-3-4-9-22(18,19)16-12-6-8-13-11(10-12)5-7-14(21-13)15(17)20-2/h6,8,10,14,16H,3-5,7,9H2,1-2H3
InChIKeyQUDVZELMGOXMFM-UHFFFAOYSA-N
XLogP2.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate (CID 54247289) is methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate is CCCCS(=O)(=O)Nc1ccc2c(c1)CCC(C(=O)OC)O2.
What is the InChIKey of methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is QUDVZELMGOXMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-3-4-9-22(18,19)16-12-6-8-13-11(10-12)5-7-14(21-13)15(17)20-2/h6,8,10,14,16H,3-5,7,9H2,1-2H3.
What are the key properties of methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate?
methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 54247289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).