8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one

C23H29N3O6S — CID 110200820

IUPAC8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c(OC)c1
InChIInChI=1S/C23H29N3O6S/c1-31-18-9-10-20(21(17-18)32-2)23(28)25-13-6-14-26(15-11-22(27)24-12-16-25)33(29,30)19-7-4-3-5-8-19/h3-5,7-10,17H,6,11-16H2,1-2H3,(H,24,27)
InChIKeyHMWOAJOOZIEQFV-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.75
Rot. Bonds5

About 8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110200820) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110200820
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c(OC)c1
InChIInChI=1S/C23H29N3O6S/c1-31-18-9-10-20(21(17-18)32-2)23(28)25-13-6-14-26(15-11-22(27)24-12-16-25)33(29,30)19-7-4-3-5-8-19/h3-5,7-10,17H,6,11-16H2,1-2H3,(H,24,27)
InChIKeyHMWOAJOOZIEQFV-UHFFFAOYSA-N
XLogP1.75
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200844
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 78988550
1-(2,4-dimethoxybenzoyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201901
[4-(benzenesulfonyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 90589371
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641
8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one
CID 110200878
(2,4-dimethoxyphenyl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816009
(2,4-dimethoxyphenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496766
(2,4-dimethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9496437
1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
CID 60707925
1-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816643

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one (CID 110200820) is 8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one is COc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c(OC)c1.
What is the InChIKey of 8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is HMWOAJOOZIEQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-31-18-9-10-20(21(17-18)32-2)23(28)25-13-6-14-26(15-11-22(27)24-12-16-25)33(29,30)19-7-4-3-5-8-19/h3-5,7-10,17H,6,11-16H2,1-2H3,(H,24,27).
What are the key properties of 8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 475.57 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).