1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane

C19H28N4O2S — CID 158195809

IUPAC1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane
SMILESCc1cccc2c(S(=O)(=O)N3CCNCCNCCNCC3)cccc12
InChIInChI=1S/C19H28N4O2S/c1-16-4-2-6-18-17(16)5-3-7-19(18)26(24,25)23-14-12-21-10-8-20-9-11-22-13-15-23/h2-7,20-22H,8-15H2,1H3
InChIKeyNDHVKHJKEYTTFS-UHFFFAOYSA-N
MW376.53 g/mol
LogP0.92
Rot. Bonds2

About 1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane

1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane (PubChem CID 158195809) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane
PubChem CID158195809
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane
SMILESCc1cccc2c(S(=O)(=O)N3CCNCCNCCNCC3)cccc12
InChIInChI=1S/C19H28N4O2S/c1-16-4-2-6-18-17(16)5-3-7-19(18)26(24,25)23-14-12-21-10-8-20-9-11-22-13-15-23/h2-7,20-22H,8-15H2,1H3
InChIKeyNDHVKHJKEYTTFS-UHFFFAOYSA-N
XLogP0.92
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-naphthalen-1-ylsulfonylpiperazine
CID 42626101
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042
1-chloro-5-piperazin-1-ylsulfonylisoquinoline
CID 22393159
1-[5-(difluoromethoxy)naphthalen-1-yl]sulfonylpiperazine
CID 176668113
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443
5-(1,4-diazepan-1-ylsulfonyl)-2,4-dimethylisoquinolin-1-one;hydrochloride
CID 24757491
8-piperazin-1-ylsulfonylisoquinoline
CID 86157701
1-(6-chloronaphthalen-1-yl)sulfonylpiperazine
CID 54106854
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
5-(1,4-diazepan-1-ylsulfonyl)quinoline;hydrochloride
CID 119963237
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane (CID 158195809) is 1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane is Cc1cccc2c(S(=O)(=O)N3CCNCCNCCNCC3)cccc12.
What is the InChIKey of 1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane?
The InChIKey is NDHVKHJKEYTTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-16-4-2-6-18-17(16)5-3-7-19(18)26(24,25)23-14-12-21-10-8-20-9-11-22-13-15-23/h2-7,20-22H,8-15H2,1H3.
What are the key properties of 1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane?
1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane has a molecular weight of 376.53 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 158195809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).