1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

C25H31N5O4S — CID 110199923

IUPAC1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCn1c(CNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)nc2ccccc21
InChIInChI=1S/C25H31N5O4S/c1-29-22-12-6-5-11-21(22)28-23(29)18-27-25(32)19-8-7-16-30(17-14-24(31)26-15-13-19)35(33,34)20-9-3-2-4-10-20/h2-6,9-12,19H,7-8,13-18H2,1H3,(H,26,31)(H,27,32)
InChIKeyLDQXPDJZWRGOFV-UHFFFAOYSA-N
MW497.62 g/mol
LogP2.19
Rot. Bonds5

About 1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199923) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199923
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCn1c(CNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)nc2ccccc21
InChIInChI=1S/C25H31N5O4S/c1-29-22-12-6-5-11-21(22)28-23(29)18-27-25(32)19-8-7-16-30(17-14-24(31)26-15-13-19)35(33,34)20-9-3-2-4-10-20/h2-6,9-12,19H,7-8,13-18H2,1H3,(H,26,31)(H,27,32)
InChIKeyLDQXPDJZWRGOFV-UHFFFAOYSA-N
XLogP2.19
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200066
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
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
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199965
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55388933
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 40939662
1-(4-fluorobenzoyl)-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 55454693
5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199920

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199923) is 1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is Cn1c(CNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)nc2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is LDQXPDJZWRGOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-29-22-12-6-5-11-21(22)28-23(29)18-27-25(32)19-8-7-16-30(17-14-24(31)26-15-13-19)35(33,34)20-9-3-2-4-10-20/h2-6,9-12,19H,7-8,13-18H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).