N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene

C51H66Br12N2O15S7 — CID 91399245

IUPACN,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene
SMILESCCCCCCCCCCCCS(=O)(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.CCCCN(CCCC)S(=O)(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.CS(=O)(=O)NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.Cc1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C19H29Br3O4S2.C15H22Br3NO4S2.C9H8Br3NO5S2.C8H7Br3O2S/c1-2-3-4-5-6-7-8-9-10-11-15-27(23,24)17-13-12-14-18(16-17)28(25,26)19(20,21)22;1-3-5-10-19(11-6-4-2)25(22,23)14-9-7-8-13(12-14)24(20,21)15(16,17)18;1-19(15,16)13-8(14)6-3-2-4-7(5-6)20(17,18)9(10,11)12;1-6-3-2-4-7(5-6)14(12,13)8(9,10)11/h12-14,16H,2-11,15H2,1H3;7-9,12H,3-6,10-11H2,1-2H3;2-5H,1H3,(H,13,14);2-5H,1H3
InChIKeyXUDHDJSGCVXUQJ-UHFFFAOYSA-N
MW2130.40 g/mol
LogP17.31
Rot. Bonds26

About N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene

N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene (PubChem CID 91399245) has the molecular formula C51H66Br12N2O15S7 and a molecular weight of 2130.40 g/mol. Its IUPAC name is N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene.

Molecular Properties

Compound NameN,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene
PubChem CID91399245
Molecular FormulaC51H66Br12N2O15S7
Molecular Weight2130.40 g/mol
Exact Mass2117.27
IUPAC NameN,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene
SMILESCCCCCCCCCCCCS(=O)(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.CCCCN(CCCC)S(=O)(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.CS(=O)(=O)NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.Cc1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C19H29Br3O4S2.C15H22Br3NO4S2.C9H8Br3NO5S2.C8H7Br3O2S/c1-2-3-4-5-6-7-8-9-10-11-15-27(23,24)17-13-12-14-18(16-17)28(25,26)19(20,21)22;1-3-5-10-19(11-6-4-2)25(22,23)14-9-7-8-13(12-14)24(20,21)15(16,17)18;1-19(15,16)13-8(14)6-3-2-4-7(5-6)20(17,18)9(10,11)12;1-6-3-2-4-7(5-6)14(12,13)8(9,10)11/h12-14,16H,2-11,15H2,1H3;7-9,12H,3-6,10-11H2,1-2H3;2-5H,1H3,(H,13,14);2-5H,1H3
InChIKeyXUDHDJSGCVXUQJ-UHFFFAOYSA-N
XLogP17.31
TPSA271.32 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002130.40
LogP ≤ 517.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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

3-methyl-N-methylsulfonylbenzamide;nonane;pentane
CID 143716658
1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene
CID 22887625
3-(dipropylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 26914144
3-heptylsulfonylbenzoic acid
CID 43322983
3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid
CID 4240708
3-methyl-N-methylsulfonylbenzamide
CID 18331681
3-butylsulfonylbenzoic acid
CID 43140519
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide
CID 3457771
3-(diethylsulfamoyl)-N-[2-(hexylamino)-2-oxoethyl]benzamide
CID 32646437
3-[ethyl(propyl)sulfamoyl]-N-[3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]benzamide
CID 142242110
3-bromo-N-[4-(dibutylsulfamoyl)phenyl]benzamide
CID 4121831
3-methyl-N,N-di(undecyl)benzamide
CID 533252

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene?
The IUPAC name of N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene (CID 91399245) is N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene.
What is the SMILES notation for N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene?
The canonical SMILES for N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene is CCCCCCCCCCCCS(=O)(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.CCCCN(CCCC)S(=O)(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.CS(=O)(=O)NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.Cc1cccc(S(=O)(=O)C(Br)(Br)Br)c1.
What is the InChIKey of N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene?
The InChIKey is XUDHDJSGCVXUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Br3O4S2.C15H22Br3NO4S2.C9H8Br3NO5S2.C8H7Br3O2S/c1-2-3-4-5-6-7-8-9-10-11-15-27(23,24)17-13-12-14-18(16-17)28(25,26)19(20,21)22;1-3-5-10-19(11-6-4-2)25(22,23)14-9-7-8-13(12-14)24(20,21)15(16,17)18;1-19(15,16)13-8(14)6-3-2-4-7(5-6)20(17,18)9(10,11)12;1-6-3-2-4-7(5-6)14(12,13)8(9,10)11/h12-14,16H,2-11,15H2,1H3;7-9,12H,3-6,10-11H2,1-2H3;2-5H,1H3,(H,13,14);2-5H,1H3.
What are the key properties of N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene?
N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene has a molecular weight of 2130.40 g/mol, XLogP of 17.31, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene is sourced from PubChem (CID 91399245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).