N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone

C22H22Br6N2O6S2 — CID 91282394

IUPACN,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.O=C(c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)N1CCCC1
InChIInChI=1S/C12H12Br3NO3S.C10H10Br3NO3S/c13-12(14,15)20(18,19)10-5-3-4-9(8-10)11(17)16-6-1-2-7-16;1-14(2)9(15)7-4-3-5-8(6-7)18(16,17)10(11,12)13/h3-5,8H,1-2,6-7H2;3-6H,1-2H3
InChIKeyUEXGLLWGPYIHGN-UHFFFAOYSA-N
MW953.98 g/mol
LogP6.45
Rot. Bonds4

About N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone

N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone (PubChem CID 91282394) has the molecular formula C22H22Br6N2O6S2 and a molecular weight of 953.98 g/mol. Its IUPAC name is N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound NameN,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone
PubChem CID91282394
Molecular FormulaC22H22Br6N2O6S2
Molecular Weight953.98 g/mol
Exact Mass947.60
IUPAC NameN,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.O=C(c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)N1CCCC1
InChIInChI=1S/C12H12Br3NO3S.C10H10Br3NO3S/c13-12(14,15)20(18,19)10-5-3-4-9(8-10)11(17)16-6-1-2-7-16;1-14(2)9(15)7-4-3-5-8(6-7)18(16,17)10(11,12)13/h3-5,8H,1-2,6-7H2;3-6H,1-2H3
InChIKeyUEXGLLWGPYIHGN-UHFFFAOYSA-N
XLogP6.45
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.98
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
N-(3-methylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 24981729
3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide
CID 77083695
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone?
The IUPAC name of N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone (CID 91282394) is N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone.
What is the SMILES notation for N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone?
The canonical SMILES for N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone is CN(C)C(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.O=C(c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)N1CCCC1.
What is the InChIKey of N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone?
The InChIKey is UEXGLLWGPYIHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br3NO3S.C10H10Br3NO3S/c13-12(14,15)20(18,19)10-5-3-4-9(8-10)11(17)16-6-1-2-7-16;1-14(2)9(15)7-4-3-5-8(6-7)18(16,17)10(11,12)13/h3-5,8H,1-2,6-7H2;3-6H,1-2H3.
What are the key properties of N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone?
N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone has a molecular weight of 953.98 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 91282394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).