N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide

C24H27F2N3O3S — CID 70221998

IUPACN-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(F)c2)C(N)CC3)c1
InChIInChI=1S/C24H27F2N3O3S/c1-29-8-6-21(15-29)33(30,31)28-7-9-32-20-4-2-17-3-5-24(27)23(22(17)14-20)12-16-10-18(25)13-19(26)11-16/h2,4,6,8,10-11,13-15,23-24,28H,3,5,7,9,12,27H2,1H3
InChIKeyGHJBZZTYYMGOGT-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.26
Rot. Bonds8

About N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide

N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide (PubChem CID 70221998) has the molecular formula C24H27F2N3O3S and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
PubChem CID70221998
Molecular FormulaC24H27F2N3O3S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC NameN-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(F)c2)C(N)CC3)c1
InChIInChI=1S/C24H27F2N3O3S/c1-29-8-6-21(15-29)33(30,31)28-7-9-32-20-4-2-17-3-5-24(27)23(22(17)14-20)12-16-10-18(25)13-19(26)11-16/h2,4,6,8,10-11,13-15,23-24,28H,3,5,7,9,12,27H2,1H3
InChIKeyGHJBZZTYYMGOGT-UHFFFAOYSA-N
XLogP3.26
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.26
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 N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The IUPAC name of N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide (CID 70221998) is N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide.
What is the SMILES notation for N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The canonical SMILES for N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide is Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(F)c2)C(N)CC3)c1.
What is the InChIKey of N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The InChIKey is GHJBZZTYYMGOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3S/c1-29-8-6-21(15-29)33(30,31)28-7-9-32-20-4-2-17-3-5-24(27)23(22(17)14-20)12-16-10-18(25)13-19(26)11-16/h2,4,6,8,10-11,13-15,23-24,28H,3,5,7,9,12,27H2,1H3.
What are the key properties of N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide has a molecular weight of 475.56 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-amino-8-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 70221998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).