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

C25H27F2N3O4S — CID 57471430

IUPACN-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide
SMILESCn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(F)c2)C(NC=O)CC3)c1
InChIInChI=1S/C25H27F2N3O4S/c1-30-8-6-22(15-30)35(32,33)29-7-9-34-21-4-2-18-3-5-25(28-16-31)24(23(18)14-21)12-17-10-19(26)13-20(27)11-17/h2,4,6,8,10-11,13-16,24-25,29H,3,5,7,9,12H2,1H3,(H,28,31)
InChIKeyZPKTZZFUEATCLU-UHFFFAOYSA-N
MW503.57 g/mol
LogP3.05
Rot. Bonds10

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

N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide (PubChem CID 57471430) has the molecular formula C25H27F2N3O4S and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide.

Molecular Properties

Compound NameN-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide
PubChem CID57471430
Molecular FormulaC25H27F2N3O4S
Molecular Weight503.57 g/mol
Exact Mass503.17
IUPAC NameN-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide
SMILESCn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(F)c2)C(NC=O)CC3)c1
InChIInChI=1S/C25H27F2N3O4S/c1-30-8-6-22(15-30)35(32,33)29-7-9-34-21-4-2-18-3-5-25(28-16-31)24(23(18)14-21)12-17-10-19(26)13-20(27)11-17/h2,4,6,8,10-11,13-16,24-25,29H,3,5,7,9,12H2,1H3,(H,28,31)
InChIKeyZPKTZZFUEATCLU-UHFFFAOYSA-N
XLogP3.05
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide?
The IUPAC name of N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide (CID 57471430) is N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide.
What is the SMILES notation for N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide?
The canonical SMILES for N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide is Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(F)c2)C(NC=O)CC3)c1.
What is the InChIKey of N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide?
The InChIKey is ZPKTZZFUEATCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O4S/c1-30-8-6-22(15-30)35(32,33)29-7-9-34-21-4-2-18-3-5-25(28-16-31)24(23(18)14-21)12-17-10-19(26)13-20(27)11-17/h2,4,6,8,10-11,13-16,24-25,29H,3,5,7,9,12H2,1H3,(H,28,31).
What are the key properties of N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide?
N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide has a molecular weight of 503.57 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-difluorophenyl)methyl]-7-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]formamide is sourced from PubChem (CID 57471430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).