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

C21H31FN4O2S — CID 53120349

IUPACN-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NC1CCCCCC1
InChIInChI=1S/C21H31FN4O2S/c22-17-7-9-19(10-8-17)29(27,28)26-15-11-21(12-16-26)20(23-13-14-24-21)25-18-5-3-1-2-4-6-18/h7-10,18,24H,1-6,11-16H2,(H,23,25)
InChIKeyAZXMLNOTBOEQKF-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.66
Rot. Bonds3

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

N-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120349) has the molecular formula C21H31FN4O2S and a molecular weight of 422.57 g/mol. Its IUPAC name is N-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120349
Molecular FormulaC21H31FN4O2S
Molecular Weight422.57 g/mol
Exact Mass422.22
IUPAC NameN-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NC1CCCCCC1
InChIInChI=1S/C21H31FN4O2S/c22-17-7-9-19(10-8-17)29(27,28)26-15-11-21(12-16-26)20(23-13-14-24-21)25-18-5-3-1-2-4-6-18/h7-10,18,24H,1-6,11-16H2,(H,23,25)
InChIKeyAZXMLNOTBOEQKF-UHFFFAOYSA-N
XLogP2.66
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120349) is N-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-cycloheptyl-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=C2NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is AZXMLNOTBOEQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2S/c22-17-7-9-19(10-8-17)29(27,28)26-15-11-21(12-16-26)20(23-13-14-24-21)25-18-5-3-1-2-4-6-18/h7-10,18,24H,1-6,11-16H2,(H,23,25).
What are the key properties of N-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 422.57 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).