N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide

C18H25F2N3O4S — CID 110199806

IUPACN-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCc2cc(F)cc(F)c2)CCNC(=O)CC1
InChIInChI=1S/C18H25F2N3O4S/c1-28(26,27)23-7-2-3-14(4-6-21-17(24)5-8-23)18(25)22-12-13-9-15(19)11-16(20)10-13/h9-11,14H,2-8,12H2,1H3,(H,21,24)(H,22,25)
InChIKeyTVSPHBZIXNBFAL-UHFFFAOYSA-N
MW417.48 g/mol
LogP1.15
Rot. Bonds4

About N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide

N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199806) has the molecular formula C18H25F2N3O4S and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199806
Molecular FormulaC18H25F2N3O4S
Molecular Weight417.48 g/mol
Exact Mass417.15
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCc2cc(F)cc(F)c2)CCNC(=O)CC1
InChIInChI=1S/C18H25F2N3O4S/c1-28(26,27)23-7-2-3-14(4-6-21-17(24)5-8-23)18(25)22-12-13-9-15(19)11-16(20)10-13/h9-11,14H,2-8,12H2,1H3,(H,21,24)(H,22,25)
InChIKeyTVSPHBZIXNBFAL-UHFFFAOYSA-N
XLogP1.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
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
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199763
N-(2-methoxy-5-methylphenyl)-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199802
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905
1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199965
1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199923
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133190377

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199806) is N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide is CS(=O)(=O)N1CCCC(C(=O)NCc2cc(F)cc(F)c2)CCNC(=O)CC1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is TVSPHBZIXNBFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O4S/c1-28(26,27)23-7-2-3-14(4-6-21-17(24)5-8-23)18(25)22-12-13-9-15(19)11-16(20)10-13/h9-11,14H,2-8,12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).