N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene

C31H30BrN3O4S2 — CID 162245703

IUPACN-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene
SMILESBrCc1ccccc1.[C-]#[N+]c1cccc(CS(C)(=O)=O)c1.[C-]#[N+]c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C15H14N2O2S.C9H9NO2S.C7H7Br/c1-16-14-9-6-10-15(11-14)17(20(2,18)19)12-13-7-4-3-5-8-13;1-10-9-5-3-4-8(6-9)7-13(2,11)12;8-6-7-4-2-1-3-5-7/h3-11H,12H2,2H3;3-6H,7H2,2H3;1-5H,6H2
InChIKeyZXHNKBHUJLANLF-UHFFFAOYSA-N
MW652.64 g/mol
LogP7.57
Rot. Bonds7

About N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene

N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene (PubChem CID 162245703) has the molecular formula C31H30BrN3O4S2 and a molecular weight of 652.64 g/mol. Its IUPAC name is N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound NameN-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene
PubChem CID162245703
Molecular FormulaC31H30BrN3O4S2
Molecular Weight652.64 g/mol
Exact Mass651.09
IUPAC NameN-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene
SMILESBrCc1ccccc1.[C-]#[N+]c1cccc(CS(C)(=O)=O)c1.[C-]#[N+]c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C15H14N2O2S.C9H9NO2S.C7H7Br/c1-16-14-9-6-10-15(11-14)17(20(2,18)19)12-13-7-4-3-5-8-13;1-10-9-5-3-4-8(6-9)7-13(2,11)12;8-6-7-4-2-1-3-5-7/h3-11H,12H2,2H3;3-6H,7H2,2H3;1-5H,6H2
InChIKeyZXHNKBHUJLANLF-UHFFFAOYSA-N
XLogP7.57
TPSA80.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956
N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide
CID 1095173
N-benzyl-N-[3-[(1R)-2-[2-bromoethyl(ethyl)amino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 18341542
N-(3-aminophenyl)-N-(2-phenylethyl)methanesulfonamide
CID 67218094
N-[(4-chlorophenyl)methyl]-N-(3-methylphenyl)methanesulfonamide
CID 967645
N-benzyl-2-(3-chloro-N-methylsulfonylanilino)-N-methylacetamide
CID 1203987
N-benzyl-2-(3-chloro-N-methylsulfonylanilino)-N-ethylacetamide
CID 43020569
N-butyl-3-(methylsulfonylmethyl)-N-phenylbenzamide
CID 78811673
N-phenyl-N-(2-phenylethyl)methanesulfonamide
CID 60602422
4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 41493280
1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983138
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836568

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene?
The IUPAC name of N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene (CID 162245703) is N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene.
What is the SMILES notation for N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene?
The canonical SMILES for N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene is BrCc1ccccc1.[C-]#[N+]c1cccc(CS(C)(=O)=O)c1.[C-]#[N+]c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene?
The InChIKey is ZXHNKBHUJLANLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S.C9H9NO2S.C7H7Br/c1-16-14-9-6-10-15(11-14)17(20(2,18)19)12-13-7-4-3-5-8-13;1-10-9-5-3-4-8(6-9)7-13(2,11)12;8-6-7-4-2-1-3-5-7/h3-11H,12H2,2H3;3-6H,7H2,2H3;1-5H,6H2.
What are the key properties of N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene?
N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene has a molecular weight of 652.64 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(3-isocyanophenyl)methanesulfonamide;bromomethylbenzene;1-isocyano-3-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 162245703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).