8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide

C23H30N4O4S — CID 110200931

IUPAC8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)cc1C
InChIInChI=1S/C23H30N4O4S/c1-18-9-10-20(17-19(18)2)25-23(29)26-13-6-14-27(15-11-22(28)24-12-16-26)32(30,31)21-7-4-3-5-8-21/h3-5,7-10,17H,6,11-16H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyFVWGQRDOSXQRLR-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.74
Rot. Bonds3

About 8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide

8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide (PubChem CID 110200931) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide.

Molecular Properties

Compound Name8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide
PubChem CID110200931
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)cc1C
InChIInChI=1S/C23H30N4O4S/c1-18-9-10-20(17-19(18)2)25-23(29)26-13-6-14-27(15-11-22(28)24-12-16-26)32(30,31)21-7-4-3-5-8-21/h3-5,7-10,17H,6,11-16H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyFVWGQRDOSXQRLR-UHFFFAOYSA-N
XLogP2.74
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200844
8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one
CID 110200820
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one
CID 110200878
4-(benzenesulfonyl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]piperazine-1-carboxamide
CID 55738184
N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carboxamide
CID 6460433
8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200804
8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride
CID 146064783
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199911
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide?
The IUPAC name of 8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide (CID 110200931) is 8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide.
What is the SMILES notation for 8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide?
The canonical SMILES for 8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide is Cc1ccc(NC(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)cc1C.
What is the InChIKey of 8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide?
The InChIKey is FVWGQRDOSXQRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-18-9-10-20(17-19(18)2)25-23(29)26-13-6-14-27(15-11-22(28)24-12-16-26)32(30,31)21-7-4-3-5-8-21/h3-5,7-10,17H,6,11-16H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide?
8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide is sourced from PubChem (CID 110200931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).