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

C21H26N4O4S — CID 110200844

IUPAC8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1ncccc1C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1
InChIInChI=1S/C21H26N4O4S/c1-17-19(9-5-11-22-17)21(27)24-13-6-14-25(15-10-20(26)23-12-16-24)30(28,29)18-7-3-2-4-8-18/h2-5,7-9,11H,6,10,12-16H2,1H3,(H,23,26)
InChIKeyPIVPKAXDDGRWTB-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.43
Rot. Bonds3

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

8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110200844) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110200844
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1ncccc1C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1
InChIInChI=1S/C21H26N4O4S/c1-17-19(9-5-11-22-17)21(27)24-13-6-14-25(15-10-20(26)23-12-16-24)30(28,29)18-7-3-2-4-8-18/h2-5,7-9,11H,6,10,12-16H2,1H3,(H,23,26)
InChIKeyPIVPKAXDDGRWTB-UHFFFAOYSA-N
XLogP1.43
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200804
8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one
CID 110200820
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
8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one
CID 110200878
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
[4-(benzenesulfonyl)piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 55559458
1-(2-fluoropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 114037699
8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride
CID 146064783
[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 2114420
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

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one (CID 110200844) is 8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one is Cc1ncccc1C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1.
What is the InChIKey of 8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is PIVPKAXDDGRWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-17-19(9-5-11-22-17)21(27)24-13-6-14-25(15-10-20(26)23-12-16-24)30(28,29)18-7-3-2-4-8-18/h2-5,7-9,11H,6,10,12-16H2,1H3,(H,23,26).
What are the key properties of 8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 430.53 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).