1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane

C17H25ClN2O2S — CID 118742667

IUPAC1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane
SMILESCCS(=O)(=O)N1CCCC2(CCCN2Cc2cccc(Cl)c2)C1
InChIInChI=1S/C17H25ClN2O2S/c1-2-23(21,22)20-11-5-9-17(14-20)8-4-10-19(17)13-15-6-3-7-16(18)12-15/h3,6-7,12H,2,4-5,8-11,13-14H2,1H3
InChIKeyXJMWLMBQHPXRKE-UHFFFAOYSA-N
MW356.92 g/mol
LogP3.12
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane

1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane (PubChem CID 118742667) has the molecular formula C17H25ClN2O2S and a molecular weight of 356.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane
PubChem CID118742667
Molecular FormulaC17H25ClN2O2S
Molecular Weight356.92 g/mol
Exact Mass356.13
IUPAC Name1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane
SMILESCCS(=O)(=O)N1CCCC2(CCCN2Cc2cccc(Cl)c2)C1
InChIInChI=1S/C17H25ClN2O2S/c1-2-23(21,22)20-11-5-9-17(14-20)8-4-10-19(17)13-15-6-3-7-16(18)12-15/h3,6-7,12H,2,4-5,8-11,13-14H2,1H3
InChIKeyXJMWLMBQHPXRKE-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Chlorobenzyl)-4-(phenylsulfonyl)piperazine
CID 1364863
4-(3-Chlorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 4351291
1-(Benzylsulfonyl)-4-(3-chlorobenzyl)piperazine
CID 9443406
1-Benzyl-4-[(3-chlorobenzyl)sulfonyl]piperazine
CID 17741018
2-Benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359867
1-(Benzylsulfonyl)-4-(2-chloro-4-fluorobenzyl)piperazine
CID 6465133
2-[4-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)piperazin-1-yl]-N,N-dimethylethanamine
CID 51359864
1-Benzyl-4-[(4-chlorobenzyl)sulfonyl]piperazine
CID 2225570
1-Benzylsulfonyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 9443410
2-Butyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 51359854
4-(4-Benzylpiperazin-1-yl)-2-butyl-1,2-thiazolidine 1,1-dioxide
CID 51359859
2-[(4-Methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359896

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane (CID 118742667) is 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane is CCS(=O)(=O)N1CCCC2(CCCN2Cc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane?
The InChIKey is XJMWLMBQHPXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2S/c1-2-23(21,22)20-11-5-9-17(14-20)8-4-10-19(17)13-15-6-3-7-16(18)12-15/h3,6-7,12H,2,4-5,8-11,13-14H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane?
1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane has a molecular weight of 356.92 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane is sourced from PubChem (CID 118742667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).