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

C20H29FN4O2S — CID 53120348

IUPACN-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NC1CCCCC1
InChIInChI=1S/C20H29FN4O2S/c21-16-6-8-18(9-7-16)28(26,27)25-14-10-20(11-15-25)19(22-12-13-23-20)24-17-4-2-1-3-5-17/h6-9,17,23H,1-5,10-15H2,(H,22,24)
InChIKeyJQVFDHKIEAEFEZ-UHFFFAOYSA-N
MW408.54 g/mol
LogP2.27
Rot. Bonds3

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

N-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120348) has the molecular formula C20H29FN4O2S and a molecular weight of 408.54 g/mol. Its IUPAC name is N-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120348
Molecular FormulaC20H29FN4O2S
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC NameN-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NC1CCCCC1
InChIInChI=1S/C20H29FN4O2S/c21-16-6-8-18(9-7-16)28(26,27)25-14-10-20(11-15-25)19(22-12-13-23-20)24-17-4-2-1-3-5-17/h6-9,17,23H,1-5,10-15H2,(H,22,24)
InChIKeyJQVFDHKIEAEFEZ-UHFFFAOYSA-N
XLogP2.27
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120348) is N-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-cyclohexyl-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=C2NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is JQVFDHKIEAEFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2S/c21-16-6-8-18(9-7-16)28(26,27)25-14-10-20(11-15-25)19(22-12-13-23-20)24-17-4-2-1-3-5-17/h6-9,17,23H,1-5,10-15H2,(H,22,24).
What are the key properties of N-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 408.54 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).