N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene

C22H25Br6NO6S2 — CID 91538496

IUPACN-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene
SMILESCc1ccccc1S(=O)(=O)C(Br)(Br)Br.O=C(NCCCCCCO)c1ccccc1S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C14H18Br3NO4S.C8H7Br3O2S/c15-14(16,17)23(21,22)12-8-4-3-7-11(12)13(20)18-9-5-1-2-6-10-19;1-6-4-2-3-5-7(6)14(12,13)8(9,10)11/h3-4,7-8,19H,1-2,5-6,9-10H2,(H,18,20);2-5H,1H3
InChIKeySUFWVDFSOKCLOU-UHFFFAOYSA-N
MW943.00 g/mol
LogP7.10
Rot. Bonds9

About N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene

N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene (PubChem CID 91538496) has the molecular formula C22H25Br6NO6S2 and a molecular weight of 943.00 g/mol. Its IUPAC name is N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene.

Molecular Properties

Compound NameN-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene
PubChem CID91538496
Molecular FormulaC22H25Br6NO6S2
Molecular Weight943.00 g/mol
Exact Mass936.62
IUPAC NameN-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene
SMILESCc1ccccc1S(=O)(=O)C(Br)(Br)Br.O=C(NCCCCCCO)c1ccccc1S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C14H18Br3NO4S.C8H7Br3O2S/c15-14(16,17)23(21,22)12-8-4-3-7-11(12)13(20)18-9-5-1-2-6-10-19;1-6-4-2-3-5-7(6)14(12,13)8(9,10)11/h3-4,7-8,19H,1-2,5-6,9-10H2,(H,18,20);2-5H,1H3
InChIKeySUFWVDFSOKCLOU-UHFFFAOYSA-N
XLogP7.10
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.00
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid
CID 23386760
2-fluoro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 113351832
N-hexyl-2-methylbenzamide
CID 3017102
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
2-ethyl-N-(6-hydroxyhexyl)benzamide
CID 103918854
N-(3-bromopropyl)-2-methylbenzamide
CID 43133629
N-(5-hydroxypentyl)-2-iodobenzamide
CID 107317870
N-(4-bromobutyl)-2-methylbenzamide
CID 106845968
N-(3-hydroxypropyl)-2-[methyl(phenyl)sulfamoyl]benzamide
CID 78857762
2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
CID 107846487
2,3-dimethyl-N-octadecylbenzamide
CID 174462915
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093

Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene?
The IUPAC name of N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene (CID 91538496) is N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene.
What is the SMILES notation for N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene?
The canonical SMILES for N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene is Cc1ccccc1S(=O)(=O)C(Br)(Br)Br.O=C(NCCCCCCO)c1ccccc1S(=O)(=O)C(Br)(Br)Br.
What is the InChIKey of N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene?
The InChIKey is SUFWVDFSOKCLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br3NO4S.C8H7Br3O2S/c15-14(16,17)23(21,22)12-8-4-3-7-11(12)13(20)18-9-5-1-2-6-10-19;1-6-4-2-3-5-7(6)14(12,13)8(9,10)11/h3-4,7-8,19H,1-2,5-6,9-10H2,(H,18,20);2-5H,1H3.
What are the key properties of N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene?
N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene has a molecular weight of 943.00 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxyhexyl)-2-(tribromomethylsulfonyl)benzamide;1-methyl-2-(tribromomethylsulfonyl)benzene is sourced from PubChem (CID 91538496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).