8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide

C23H30N4O4S — CID 110200936

IUPAC8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(C(=O)NCCc2ccccc2)CCN1
InChIInChI=1S/C23H30N4O4S/c28-22-13-18-27(32(30,31)21-10-5-2-6-11-21)17-7-16-26(19-15-24-22)23(29)25-14-12-20-8-3-1-4-9-20/h1-6,8-11H,7,12-19H2,(H,24,28)(H,25,29)
InChIKeyWUPCUWKFPSETNT-UHFFFAOYSA-N
MW458.58 g/mol
LogP1.84
Rot. Bonds5

About 8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide

8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide (PubChem CID 110200936) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide.

Molecular Properties

Compound Name8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide
PubChem CID110200936
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(C(=O)NCCc2ccccc2)CCN1
InChIInChI=1S/C23H30N4O4S/c28-22-13-18-27(32(30,31)21-10-5-2-6-11-21)17-7-16-26(19-15-24-22)23(29)25-14-12-20-8-3-1-4-9-20/h1-6,8-11H,7,12-19H2,(H,24,28)(H,25,29)
InChIKeyWUPCUWKFPSETNT-UHFFFAOYSA-N
XLogP1.84
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 670778
N-[2-(4-sulfamoylphenyl)ethyl]-3-[(2-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}ethyl)disulfanyl]propanamide
CID 16082757
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-phenylacetamide
CID 2569005
1-[1-[4-[Benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-3-methyl-urea
CID 478439
1-[(3-Methylbenzene)sulfonyl]-3-[5-({[(3-methylbenzene)sulfonyl]carbamoyl}amino)pentyl]urea
CID 24965099
3-[(3-Methylbenzene)sulfonyl]-1-[8-({[(3-methylbenzene)sulfonyl]carbamoyl}amino)octyl]urea
CID 24965449
1-[(3-Methylbenzene)sulfonyl]-3-[6-({[(3-methylbenzene)sulfonyl]carbamoyl}amino)hexyl]urea
CID 24968649
N-(2-phenylethyl)-1-(phenylsulfonyl)-4-piperidinecarboxamide
CID 1327814
1-(4-Methylphenyl)sulfonyl-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1989902
N~2~-methyl-N-(2-phenylethyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2188522
2-(2-phenylethylamino)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2411489
3-(benzenesulfonamido)-N-(cyclohexylmethyl)propanamide
CID 2553784

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide?
The IUPAC name of 8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide (CID 110200936) is 8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide.
What is the SMILES notation for 8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide?
The canonical SMILES for 8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide is O=C1CCN(S(=O)(=O)c2ccccc2)CCCN(C(=O)NCCc2ccccc2)CCN1.
What is the InChIKey of 8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide?
The InChIKey is WUPCUWKFPSETNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c28-22-13-18-27(32(30,31)21-10-5-2-6-11-21)17-7-16-26(19-15-24-22)23(29)25-14-12-20-8-3-1-4-9-20/h1-6,8-11H,7,12-19H2,(H,24,28)(H,25,29).
What are the key properties of 8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide?
8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-5-oxo-N-(2-phenylethyl)-1,4,8-triazacycloundecane-1-carboxamide is sourced from PubChem (CID 110200936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).