[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid

C27H31F2N3O5S — CID 68511296

IUPAC[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2C1Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H31F2N3O5S/c1-3-32(27(33)34)26-7-5-19-4-6-22(37-11-9-30-38(35,36)23-8-10-31(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,33,34)
InChIKeyXUYHIRNVFPZLBE-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.30
Rot. Bonds10

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

[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid (PubChem CID 68511296) has the molecular formula C27H31F2N3O5S and a molecular weight of 547.62 g/mol. Its IUPAC name is [1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid
PubChem CID68511296
Molecular FormulaC27H31F2N3O5S
Molecular Weight547.62 g/mol
Exact Mass547.20
IUPAC Name[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2C1Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H31F2N3O5S/c1-3-32(27(33)34)26-7-5-19-4-6-22(37-11-9-30-38(35,36)23-8-10-31(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,33,34)
InChIKeyXUYHIRNVFPZLBE-UHFFFAOYSA-N
XLogP4.30
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid?
The IUPAC name of [1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid (CID 68511296) is [1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid?
The canonical SMILES for [1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid is CCN(C(=O)O)C1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2C1Cc1cc(F)cc(F)c1.
What is the InChIKey of [1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid?
The InChIKey is XUYHIRNVFPZLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O5S/c1-3-32(27(33)34)26-7-5-19-4-6-22(37-11-9-30-38(35,36)23-8-10-31(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,33,34).
What are the key properties of [1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid?
[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid has a molecular weight of 547.62 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 68511296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).