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

C25H27F2N3O5S — CID 57471393

IUPAC[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
SMILESCn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(F)c2)C(NC(=O)O)CC3)c1
InChIInChI=1S/C25H27F2N3O5S/c1-30-8-6-21(15-30)36(33,34)28-7-9-35-20-4-2-17-3-5-24(29-25(31)32)23(22(17)14-20)12-16-10-18(26)13-19(27)11-16/h2,4,6,8,10-11,13-15,23-24,28-29H,3,5,7,9,12H2,1H3,(H,31,32)
InChIKeyRLOYWAXSOQFDOE-UHFFFAOYSA-N
MW519.57 g/mol
LogP3.57
Rot. Bonds9

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

[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid (PubChem CID 57471393) has the molecular formula C25H27F2N3O5S and a molecular weight of 519.57 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]carbamic 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]carbamic acid
PubChem CID57471393
Molecular FormulaC25H27F2N3O5S
Molecular Weight519.57 g/mol
Exact Mass519.16
IUPAC Name[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
SMILESCn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(F)c2)C(NC(=O)O)CC3)c1
InChIInChI=1S/C25H27F2N3O5S/c1-30-8-6-21(15-30)36(33,34)28-7-9-35-20-4-2-17-3-5-24(29-25(31)32)23(22(17)14-20)12-16-10-18(26)13-19(27)11-16/h2,4,6,8,10-11,13-15,23-24,28-29H,3,5,7,9,12H2,1H3,(H,31,32)
InChIKeyRLOYWAXSOQFDOE-UHFFFAOYSA-N
XLogP3.57
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.57
H-Bond Donors ≤ 53
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]carbamic 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]carbamic acid (CID 57471393) is [1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic 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]carbamic 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]carbamic acid is Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(F)c2)C(NC(=O)O)CC3)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]carbamic acid?
The InChIKey is RLOYWAXSOQFDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O5S/c1-30-8-6-21(15-30)36(33,34)28-7-9-35-20-4-2-17-3-5-24(29-25(31)32)23(22(17)14-20)12-16-10-18(26)13-19(27)11-16/h2,4,6,8,10-11,13-15,23-24,28-29H,3,5,7,9,12H2,1H3,(H,31,32).
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]carbamic acid?
[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid has a molecular weight of 519.57 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 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]carbamic acid is sourced from PubChem (CID 57471393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).