8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one

C22H28N4O6S — CID 110200804

IUPAC8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c(OC)n1
InChIInChI=1S/C22H28N4O6S/c1-31-20-10-9-18(21(24-20)32-2)22(28)25-13-6-14-26(15-11-19(27)23-12-16-25)33(29,30)17-7-4-3-5-8-17/h3-5,7-10H,6,11-16H2,1-2H3,(H,23,27)
InChIKeyCJXSPHDJNQMKMT-UHFFFAOYSA-N
MW476.56 g/mol
LogP1.14
Rot. Bonds5

About 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110200804) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110200804
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c(OC)n1
InChIInChI=1S/C22H28N4O6S/c1-31-20-10-9-18(21(24-20)32-2)22(28)25-13-6-14-26(15-11-19(27)23-12-16-25)33(29,30)17-7-4-3-5-8-17/h3-5,7-10H,6,11-16H2,1-2H3,(H,23,27)
InChIKeyCJXSPHDJNQMKMT-UHFFFAOYSA-N
XLogP1.14
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one
CID 110200820
8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200844
[4-(benzenesulfonyl)piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 55559458
8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one
CID 110200878
8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide
CID 110200931
8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one
CID 110200871
(6R)-4-(2,6-dimethoxypyridine-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97203552
8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride
CID 146064783
(2,6-dimethoxy-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 4670046
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
CID 60707925
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one (CID 110200804) is 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one is COc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c(OC)n1.
What is the InChIKey of 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is CJXSPHDJNQMKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-31-20-10-9-18(21(24-20)32-2)22(28)25-13-6-14-26(15-11-19(27)23-12-16-25)33(29,30)17-7-4-3-5-8-17/h3-5,7-10H,6,11-16H2,1-2H3,(H,23,27).
What are the key properties of 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 476.56 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).