5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene

C10H10ClN3O2S — CID 138047786

IUPAC5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CC2(C1)N=N2
InChIInChI=1S/C10H10ClN3O2S/c11-9-3-1-8(2-4-9)5-17(15,16)14-6-10(7-14)12-13-10/h1-4H,5-7H2
InChIKeyKPYUFOGMYYXTDT-UHFFFAOYSA-N
MW271.73 g/mol
LogP1.65
Rot. Bonds3

About 5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene

5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene (PubChem CID 138047786) has the molecular formula C10H10ClN3O2S and a molecular weight of 271.73 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene
PubChem CID138047786
Molecular FormulaC10H10ClN3O2S
Molecular Weight271.73 g/mol
Exact Mass271.02
IUPAC Name5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CC2(C1)N=N2
InChIInChI=1S/C10H10ClN3O2S/c11-9-3-1-8(2-4-9)5-17(15,16)14-6-10(7-14)12-13-10/h1-4H,5-7H2
InChIKeyKPYUFOGMYYXTDT-UHFFFAOYSA-N
XLogP1.65
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 2738375
1-[6-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335077
(5R)-2-[(4-chlorophenyl)methylsulfonyl]-2,9-diazaspiro[4.5]decane
CID 95229749
6-[(4-chlorophenyl)methylsulfonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585472
1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146240
1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
CID 110393938
1-[(4-chlorophenyl)methylsulfonyl]-4-(1H-imidazol-2-yl)piperidine
CID 110725892
6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191329
4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192180
(4-chlorophenyl)methanesulfonic acid
CID 13354140
1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol
CID 138014063
(3R)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641842

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene (CID 138047786) is 5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene is O=S(=O)(Cc1ccc(Cl)cc1)N1CC2(C1)N=N2.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene?
The InChIKey is KPYUFOGMYYXTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2S/c11-9-3-1-8(2-4-9)5-17(15,16)14-6-10(7-14)12-13-10/h1-4H,5-7H2.
What are the key properties of 5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene?
5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene has a molecular weight of 271.73 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfonyl]-1,2,5-triazaspiro[2.3]hex-1-ene is sourced from PubChem (CID 138047786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).