1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

C22H31N5O4S — CID 110199965

IUPAC1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cn(C)cn2)CCC(=O)NCC1
InChIInChI=1S/C22H31N5O4S/c1-17-6-3-4-7-19(17)14-24-22(29)18-8-5-12-27(13-10-20(28)23-11-9-18)32(30,31)21-15-26(2)16-25-21/h3-4,6-7,15-16,18H,5,8-14H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyNRJDTMUEFJNHSC-UHFFFAOYSA-N
MW461.59 g/mol
LogP1.34
Rot. Bonds5

About 1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199965) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199965
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Name1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cn(C)cn2)CCC(=O)NCC1
InChIInChI=1S/C22H31N5O4S/c1-17-6-3-4-7-19(17)14-24-22(29)18-8-5-12-27(13-10-20(28)23-11-9-18)32(30,31)21-15-26(2)16-25-21/h3-4,6-7,15-16,18H,5,8-14H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyNRJDTMUEFJNHSC-UHFFFAOYSA-N
XLogP1.34
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199977
N-[2-(1-ethylpiperidin-4-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199988
5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199981
1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199923
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905
4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199763
1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 58702028
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 171317559

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199965) is 1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is Cc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cn(C)cn2)CCC(=O)NCC1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is NRJDTMUEFJNHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-17-6-3-4-7-19(17)14-24-22(29)18-8-5-12-27(13-10-20(28)23-11-9-18)32(30,31)21-15-26(2)16-25-21/h3-4,6-7,15-16,18H,5,8-14H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).