methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate

C15H21NO4S — CID 61457605

IUPACmethyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N1c2ccccc2CCC1C
InChIInChI=1S/C15H21NO4S/c1-12-9-10-13-6-3-4-7-14(13)16(12)21(18,19)11-5-8-15(17)20-2/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyNNICUGNISOPVBQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.11
Rot. Bonds5

About methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate

methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate (PubChem CID 61457605) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate
PubChem CID61457605
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N1c2ccccc2CCC1C
InChIInChI=1S/C15H21NO4S/c1-12-9-10-13-6-3-4-7-14(13)16(12)21(18,19)11-5-8-15(17)20-2/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyNNICUGNISOPVBQ-UHFFFAOYSA-N
XLogP2.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate?
The IUPAC name of methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate (CID 61457605) is methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate.
What is the SMILES notation for methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate?
The canonical SMILES for methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate is COC(=O)CCCS(=O)(=O)N1c2ccccc2CCC1C.
What is the InChIKey of methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate?
The InChIKey is NNICUGNISOPVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-9-10-13-6-3-4-7-14(13)16(12)21(18,19)11-5-8-15(17)20-2/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate?
methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate has a molecular weight of 311.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate is sourced from PubChem (CID 61457605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).