N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

C19H27FN4O2S — CID 53120347

IUPACN-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NC1CCCC1
InChIInChI=1S/C19H27FN4O2S/c20-15-5-7-17(8-6-15)27(25,26)24-13-9-19(10-14-24)18(21-11-12-22-19)23-16-3-1-2-4-16/h5-8,16,22H,1-4,9-14H2,(H,21,23)
InChIKeyBPCICPMXXVRYRK-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.88
Rot. Bonds3

About N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120347) has the molecular formula C19H27FN4O2S and a molecular weight of 394.52 g/mol. Its IUPAC name is N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120347
Molecular FormulaC19H27FN4O2S
Molecular Weight394.52 g/mol
Exact Mass394.18
IUPAC NameN-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NC1CCCC1
InChIInChI=1S/C19H27FN4O2S/c20-15-5-7-17(8-6-15)27(25,26)24-13-9-19(10-14-24)18(21-11-12-22-19)23-16-3-1-2-4-16/h5-8,16,22H,1-4,9-14H2,(H,21,23)
InChIKeyBPCICPMXXVRYRK-UHFFFAOYSA-N
XLogP1.88
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120347) is N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NC1CCCC1.
What is the InChIKey of N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is BPCICPMXXVRYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2S/c20-15-5-7-17(8-6-15)27(25,26)24-13-9-19(10-14-24)18(21-11-12-22-19)23-16-3-1-2-4-16/h5-8,16,22H,1-4,9-14H2,(H,21,23).
What are the key properties of N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 394.52 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).