N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide

C19H23FN2O4S3 — CID 163241589

IUPACN-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2N2CCC3(CCC3)CC2)s1
InChIInChI=1S/C19H23FN2O4S3/c1-28(23,24)16-6-7-17(27-16)29(25,26)21-15-5-2-4-14(20)18(15)22-12-10-19(11-13-22)8-3-9-19/h2,4-7,21H,3,8-13H2,1H3
InChIKeyPBGODVLIDDZZRH-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.86
Rot. Bonds5

About N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide

N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide (PubChem CID 163241589) has the molecular formula C19H23FN2O4S3 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide
PubChem CID163241589
Molecular FormulaC19H23FN2O4S3
Molecular Weight458.60 g/mol
Exact Mass458.08
IUPAC NameN-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2N2CCC3(CCC3)CC2)s1
InChIInChI=1S/C19H23FN2O4S3/c1-28(23,24)16-6-7-17(27-16)29(25,26)21-15-5-2-4-14(20)18(15)22-12-10-19(11-13-22)8-3-9-19/h2,4-7,21H,3,8-13H2,1H3
InChIKeyPBGODVLIDDZZRH-UHFFFAOYSA-N
XLogP3.86
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide?
The IUPAC name of N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide (CID 163241589) is N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2N2CCC3(CCC3)CC2)s1.
What is the InChIKey of N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide?
The InChIKey is PBGODVLIDDZZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S3/c1-28(23,24)16-6-7-17(27-16)29(25,26)21-15-5-2-4-14(20)18(15)22-12-10-19(11-13-22)8-3-9-19/h2,4-7,21H,3,8-13H2,1H3.
What are the key properties of N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide?
N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide has a molecular weight of 458.60 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide is sourced from PubChem (CID 163241589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).