1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane

C14H19F2N3O2S — CID 141044131

IUPAC1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCNCC12CCNCC2
InChIInChI=1S/C14H19F2N3O2S/c15-12-2-1-11(9-13(12)16)22(20,21)19-8-7-18-10-14(19)3-5-17-6-4-14/h1-2,9,17-18H,3-8,10H2
InChIKeyBNSBGRRPLKXONH-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.68
Rot. Bonds2

About 1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane

1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane (PubChem CID 141044131) has the molecular formula C14H19F2N3O2S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane
PubChem CID141044131
Molecular FormulaC14H19F2N3O2S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCNCC12CCNCC2
InChIInChI=1S/C14H19F2N3O2S/c15-12-2-1-11(9-13(12)16)22(20,21)19-8-7-18-10-14(19)3-5-17-6-4-14/h1-2,9,17-18H,3-8,10H2
InChIKeyBNSBGRRPLKXONH-UHFFFAOYSA-N
XLogP0.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
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(5S)-9-(3,4-difluorophenyl)sulfonyl-1-methylsulfonyl-1,9-diazaspiro[4.5]decane
CID 97482135
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
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[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
4-cyclopropylidene-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 121187202
2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
CID 63287823
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
1-(3,4-difluorophenyl)sulfonyl-2,6-dimethylpiperazine
CID 63910406
2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperazine
CID 65462346
2,2-dimethyl-1-(2,4,6-trifluorophenyl)sulfonylpiperazine
CID 65462962
4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63594928

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane (CID 141044131) is 1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane is O=S(=O)(c1ccc(F)c(F)c1)N1CCNCC12CCNCC2.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane?
The InChIKey is BNSBGRRPLKXONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2S/c15-12-2-1-11(9-13(12)16)22(20,21)19-8-7-18-10-14(19)3-5-17-6-4-14/h1-2,9,17-18H,3-8,10H2.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane?
1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane has a molecular weight of 331.39 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane is sourced from PubChem (CID 141044131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).