N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride

C21H25Cl2FN4O2S — CID 146063040

IUPACN-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCl.O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NCc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN4O2S.ClH/c22-17-3-1-16(2-4-17)15-25-20-21(26-12-11-24-20)9-13-27(14-10-21)30(28,29)19-7-5-18(23)6-8-19;/h1-8,26H,9-15H2,(H,24,25);1H
InChIKeyOMDFFQOFPHYNMC-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.22
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride

N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (PubChem CID 146063040) has the molecular formula C21H25Cl2FN4O2S and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
PubChem CID146063040
Molecular FormulaC21H25Cl2FN4O2S
Molecular Weight487.43 g/mol
Exact Mass486.11
IUPAC NameN-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCl.O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NCc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN4O2S.ClH/c22-17-3-1-16(2-4-17)15-25-20-21(26-12-11-24-20)9-13-27(14-10-21)30(28,29)19-7-5-18(23)6-8-19;/h1-8,26H,9-15H2,(H,24,25);1H
InChIKeyOMDFFQOFPHYNMC-UHFFFAOYSA-N
XLogP3.22
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The IUPAC name of N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (CID 146063040) is N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is Cl.O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The InChIKey is OMDFFQOFPHYNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2S.ClH/c22-17-3-1-16(2-4-17)15-25-20-21(26-12-11-24-20)9-13-27(14-10-21)30(28,29)19-7-5-18(23)6-8-19;/h1-8,26H,9-15H2,(H,24,25);1H.
What are the key properties of N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride has a molecular weight of 487.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is sourced from PubChem (CID 146063040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).