N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

C22H26F2N4O2S — CID 53120433

IUPACN-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1cc(F)cc(F)c1
InChIInChI=1S/C22H26F2N4O2S/c1-16-4-2-3-5-20(16)31(29,30)28-10-6-22(7-11-28)21(25-8-9-27-22)26-15-17-12-18(23)14-19(24)13-17/h2-5,12-14,27H,6-11,15H2,1H3,(H,25,26)
InChIKeyVJZFLTYNRAUBBH-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.59
Rot. Bonds4

About N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120433) has the molecular formula C22H26F2N4O2S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120433
Molecular FormulaC22H26F2N4O2S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC NameN-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1cc(F)cc(F)c1
InChIInChI=1S/C22H26F2N4O2S/c1-16-4-2-3-5-20(16)31(29,30)28-10-6-22(7-11-28)21(25-8-9-27-22)26-15-17-12-18(23)14-19(24)13-17/h2-5,12-14,27H,6-11,15H2,1H3,(H,25,26)
InChIKeyVJZFLTYNRAUBBH-UHFFFAOYSA-N
XLogP2.59
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120433) is N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is Cc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is VJZFLTYNRAUBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2S/c1-16-4-2-3-5-20(16)31(29,30)28-10-6-22(7-11-28)21(25-8-9-27-22)26-15-17-12-18(23)14-19(24)13-17/h2-5,12-14,27H,6-11,15H2,1H3,(H,25,26).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 448.54 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).