1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane

C18H29N3O2S2 — CID 18151864

IUPAC1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane
SMILESCSc1ccc(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C18H29N3O2S2/c1-24-18-8-6-17(7-9-18)16-19-12-14-21(15-13-19)25(22,23)20-10-4-2-3-5-11-20/h6-9H,2-5,10-16H2,1H3
InChIKeyMSAFTMSYRDOWSJ-UHFFFAOYSA-N
MW383.58 g/mol
LogP2.65
Rot. Bonds5

About 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane

1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane (PubChem CID 18151864) has the molecular formula C18H29N3O2S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane
PubChem CID18151864
Molecular FormulaC18H29N3O2S2
Molecular Weight383.58 g/mol
Exact Mass383.17
IUPAC Name1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane
SMILESCSc1ccc(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C18H29N3O2S2/c1-24-18-8-6-17(7-9-18)16-19-12-14-21(15-13-19)25(22,23)20-10-4-2-3-5-11-20/h6-9H,2-5,10-16H2,1H3
InChIKeyMSAFTMSYRDOWSJ-UHFFFAOYSA-N
XLogP2.65
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602
2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 46405709
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 31690530
1-piperidin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 78843482
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 8744978
4-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)benzamide
CID 16599312
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane?
The IUPAC name of 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane (CID 18151864) is 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane is CSc1ccc(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane?
The InChIKey is MSAFTMSYRDOWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S2/c1-24-18-8-6-17(7-9-18)16-19-12-14-21(15-13-19)25(22,23)20-10-4-2-3-5-11-20/h6-9H,2-5,10-16H2,1H3.
What are the key properties of 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane?
1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane has a molecular weight of 383.58 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane is sourced from PubChem (CID 18151864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).