1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide

C21H33N3O4S — CID 110199905

IUPAC1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1
InChIInChI=1S/C21H33N3O4S/c1-17(2)10-13-23-21(26)18-7-6-15-24(16-12-20(25)22-14-11-18)29(27,28)19-8-4-3-5-9-19/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyUUWGUIUEBZCAOY-UHFFFAOYSA-N
MW423.58 g/mol
LogP2.15
Rot. Bonds6

About 1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide

1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199905) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199905
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1
InChIInChI=1S/C21H33N3O4S/c1-17(2)10-13-23-21(26)18-7-6-15-24(16-12-20(25)22-14-11-18)29(27,28)19-8-4-3-5-9-19/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyUUWGUIUEBZCAOY-UHFFFAOYSA-N
XLogP2.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-3-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199888
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199923
N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199528
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199920
1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199911
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199977
1-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]piperidine-3-carboxamide
CID 134025693
1-(4-cyanophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26689303

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199905) is 1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide is CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is UUWGUIUEBZCAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-17(2)10-13-23-21(26)18-7-6-15-24(16-12-20(25)22-14-11-18)29(27,28)19-8-4-3-5-9-19/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).