1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide

C17H26N4O4S — CID 110199768

IUPAC1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCc2ccncc2)CCNC(=O)CC1
InChIInChI=1S/C17H26N4O4S/c1-26(24,25)21-11-2-3-15(6-10-19-16(22)7-12-21)17(23)20-13-14-4-8-18-9-5-14/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3,(H,19,22)(H,20,23)
InChIKeyVJDJYEOIMCVCCE-UHFFFAOYSA-N
MW382.49 g/mol
LogP0.27
Rot. Bonds4

About 1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide

1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199768) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199768
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCc2ccncc2)CCNC(=O)CC1
InChIInChI=1S/C17H26N4O4S/c1-26(24,25)21-11-2-3-15(6-10-19-16(22)7-12-21)17(23)20-13-14-4-8-18-9-5-14/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3,(H,19,22)(H,20,23)
InChIKeyVJDJYEOIMCVCCE-UHFFFAOYSA-N
XLogP0.27
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199806
4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199763
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
1-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199822
4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199556
1-N-(2-ethoxyphenyl)-4-oxo-8-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-1,8-dicarboxamide
CID 110199754
N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199528
N-(2-methoxy-5-methylphenyl)-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199802
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-3-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199888

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (CID 110199768) is 1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is CS(=O)(=O)N1CCCC(C(=O)NCc2ccncc2)CCNC(=O)CC1.
What is the InChIKey of 1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is VJDJYEOIMCVCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-26(24,25)21-11-2-3-15(6-10-19-16(22)7-12-21)17(23)20-13-14-4-8-18-9-5-14/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).