1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide

C23H30N4O4S — CID 110199889

IUPAC1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)NCCc2ccncc2)CCN1
InChIInChI=1S/C23H30N4O4S/c28-22-12-18-27(32(30,31)21-6-2-1-3-7-21)17-4-5-20(11-16-25-22)23(29)26-15-10-19-8-13-24-14-9-19/h1-3,6-9,13-14,20H,4-5,10-12,15-18H2,(H,25,28)(H,26,29)
InChIKeyKHXRVWSUVQKDAM-UHFFFAOYSA-N
MW458.58 g/mol
LogP1.74
Rot. Bonds6

About 1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide

1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199889) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199889
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)NCCc2ccncc2)CCN1
InChIInChI=1S/C23H30N4O4S/c28-22-12-18-27(32(30,31)21-6-2-1-3-7-21)17-4-5-20(11-16-25-22)23(29)26-15-10-19-8-13-24-14-9-19/h1-3,6-9,13-14,20H,4-5,10-12,15-18H2,(H,25,28)(H,26,29)
InChIKeyKHXRVWSUVQKDAM-UHFFFAOYSA-N
XLogP1.74
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-3-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199888
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199763
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199923
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
1-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)piperidine-4-carboxamide
CID 31398646
1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199977
N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136
4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199556
1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199999

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide (CID 110199889) is 1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)NCCc2ccncc2)CCN1.
What is the InChIKey of 1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is KHXRVWSUVQKDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c28-22-12-18-27(32(30,31)21-6-2-1-3-7-21)17-4-5-20(11-16-25-22)23(29)26-15-10-19-8-13-24-14-9-19/h1-3,6-9,13-14,20H,4-5,10-12,15-18H2,(H,25,28)(H,26,29).
What are the key properties of 1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide?
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).