ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C27H31F2N3O5S — CID 57471431

IUPACethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2C1Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H31F2N3O5S/c1-3-36-27(33)31-26-7-5-19-4-6-22(37-11-9-30-38(34,35)23-8-10-32(2)17-23)16-24(19)25(26)14-18-12-20(28)15-21(29)13-18/h4,6,8,10,12-13,15-17,25-26,30H,3,5,7,9,11,14H2,1-2H3,(H,31,33)
InChIKeyQZUOGTHMZFUITN-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.05
Rot. Bonds10

About ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57471431) has the molecular formula C27H31F2N3O5S and a molecular weight of 547.62 g/mol. Its IUPAC name is ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57471431
Molecular FormulaC27H31F2N3O5S
Molecular Weight547.62 g/mol
Exact Mass547.20
IUPAC Nameethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2C1Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H31F2N3O5S/c1-3-36-27(33)31-26-7-5-19-4-6-22(37-11-9-30-38(34,35)23-8-10-32(2)17-23)16-24(19)25(26)14-18-12-20(28)15-21(29)13-18/h4,6,8,10,12-13,15-17,25-26,30H,3,5,7,9,11,14H2,1-2H3,(H,31,33)
InChIKeyQZUOGTHMZFUITN-UHFFFAOYSA-N
XLogP4.05
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57471431) is ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2C1Cc1cc(F)cc(F)c1.
What is the InChIKey of ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is QZUOGTHMZFUITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O5S/c1-3-36-27(33)31-26-7-5-19-4-6-22(37-11-9-30-38(34,35)23-8-10-32(2)17-23)16-24(19)25(26)14-18-12-20(28)15-21(29)13-18/h4,6,8,10,12-13,15-17,25-26,30H,3,5,7,9,11,14H2,1-2H3,(H,31,33).
What are the key properties of ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 547.62 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57471431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).