8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride

C14H22ClN3O3S — CID 146064783

IUPAC8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride
SMILESCl.O=C1CCN(S(=O)(=O)c2ccccc2)CCCNCCN1
InChIInChI=1S/C14H21N3O3S.ClH/c18-14-7-12-17(11-4-8-15-9-10-16-14)21(19,20)13-5-2-1-3-6-13;/h1-3,5-6,15H,4,7-12H2,(H,16,18);1H
InChIKeyUJYQEIKCDNOZNK-UHFFFAOYSA-N
MW347.87 g/mol
LogP0.60
Rot. Bonds2

About 8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride

8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride (PubChem CID 146064783) has the molecular formula C14H22ClN3O3S and a molecular weight of 347.87 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride
PubChem CID146064783
Molecular FormulaC14H22ClN3O3S
Molecular Weight347.87 g/mol
Exact Mass347.11
IUPAC Name8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride
SMILESCl.O=C1CCN(S(=O)(=O)c2ccccc2)CCCNCCN1
InChIInChI=1S/C14H21N3O3S.ClH/c18-14-7-12-17(11-4-8-15-9-10-16-14)21(19,20)13-5-2-1-3-6-13;/h1-3,5-6,15H,4,7-12H2,(H,16,18);1H
InChIKeyUJYQEIKCDNOZNK-UHFFFAOYSA-N
XLogP0.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one
CID 110200941
5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199920
8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one
CID 110200878
8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200844
1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
3-(benzenesulfonyl)-3,9-diazaspiro[5.5]undecane;hydrochloride
CID 155843749
8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide
CID 110200931
1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one
CID 110727957
5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110199908
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one
CID 110200820

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride?
The IUPAC name of 8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride (CID 146064783) is 8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride.
What is the SMILES notation for 8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride?
The canonical SMILES for 8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride is Cl.O=C1CCN(S(=O)(=O)c2ccccc2)CCCNCCN1.
What is the InChIKey of 8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride?
The InChIKey is UJYQEIKCDNOZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.ClH/c18-14-7-12-17(11-4-8-15-9-10-16-14)21(19,20)13-5-2-1-3-6-13;/h1-3,5-6,15H,4,7-12H2,(H,16,18);1H.
What are the key properties of 8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride?
8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride is sourced from PubChem (CID 146064783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).