methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate

C19H20FNO4S — CID 66651422

IUPACmethyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
SMILESCOC(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C19H20FNO4S/c1-25-19(22)21-12-14-5-2-4-13-10-17(8-9-18(13)14)26(23,24)16-7-3-6-15(20)11-16/h3,6-11,14H,2,4-5,12H2,1H3,(H,21,22)
InChIKeyNGVIEKZOTZUIJM-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.43
Rot. Bonds4

About methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate

methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate (PubChem CID 66651422) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
PubChem CID66651422
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Namemethyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
SMILESCOC(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C19H20FNO4S/c1-25-19(22)21-12-14-5-2-4-13-10-17(8-9-18(13)14)26(23,24)16-7-3-6-15(20)11-16/h3,6-11,14H,2,4-5,12H2,1H3,(H,21,22)
InChIKeyNGVIEKZOTZUIJM-UHFFFAOYSA-N
XLogP3.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The IUPAC name of methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate (CID 66651422) is methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate is COC(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The InChIKey is NGVIEKZOTZUIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-25-19(22)21-12-14-5-2-4-13-10-17(8-9-18(13)14)26(23,24)16-7-3-6-15(20)11-16/h3,6-11,14H,2,4-5,12H2,1H3,(H,21,22).
What are the key properties of methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate has a molecular weight of 377.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate is sourced from PubChem (CID 66651422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).