1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine

C26H29FN2O4S — CID 167310347

IUPAC1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(C3CCC4(CC3)OCCO4)c2)c1
InChIInChI=1S/C26H29FN2O4S/c1-28-17-19-15-25(23-7-2-3-8-24(23)27)29(18-19)34(30,31)22-6-4-5-21(16-22)20-9-11-26(12-10-20)32-13-14-33-26/h2-8,15-16,18,20,28H,9-14,17H2,1H3
InChIKeyYARDSAWVQSGAQK-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.65
Rot. Bonds6

About 1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine

1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 167310347) has the molecular formula C26H29FN2O4S and a molecular weight of 484.59 g/mol. Its IUPAC name is 1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID167310347
Molecular FormulaC26H29FN2O4S
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Name1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(C3CCC4(CC3)OCCO4)c2)c1
InChIInChI=1S/C26H29FN2O4S/c1-28-17-19-15-25(23-7-2-3-8-24(23)27)29(18-19)34(30,31)22-6-4-5-21(16-22)20-9-11-26(12-10-20)32-13-14-33-26/h2-8,15-16,18,20,28H,9-14,17H2,1H3
InChIKeyYARDSAWVQSGAQK-UHFFFAOYSA-N
XLogP4.65
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine (CID 167310347) is 1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(C3CCC4(CC3)OCCO4)c2)c1.
What is the InChIKey of 1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is YARDSAWVQSGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S/c1-28-17-19-15-25(23-7-2-3-8-24(23)27)29(18-19)34(30,31)22-6-4-5-21(16-22)20-9-11-26(12-10-20)32-13-14-33-26/h2-8,15-16,18,20,28H,9-14,17H2,1H3.
What are the key properties of 1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 484.59 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 167310347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).