1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene

C12H19ClN2O2S — CID 65032301

IUPAC1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene
SMILESCC(C)N(C)S(=O)(=O)NCc1cccc(CCl)c1
InChIInChI=1S/C12H19ClN2O2S/c1-10(2)15(3)18(16,17)14-9-12-6-4-5-11(7-12)8-13/h4-7,10,14H,8-9H2,1-3H3
InChIKeyWCBWWXREBYYZJJ-UHFFFAOYSA-N
MW290.82 g/mol
LogP2.10
Rot. Bonds6

About 1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene

1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene (PubChem CID 65032301) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene
PubChem CID65032301
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC Name1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene
SMILESCC(C)N(C)S(=O)(=O)NCc1cccc(CCl)c1
InChIInChI=1S/C12H19ClN2O2S/c1-10(2)15(3)18(16,17)14-9-12-6-4-5-11(7-12)8-13/h4-7,10,14H,8-9H2,1-3H3
InChIKeyWCBWWXREBYYZJJ-UHFFFAOYSA-N
XLogP2.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-2,3-dihydro-1H-isoindole
CID 105357723
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1-benzothiophene
CID 131900878
1-[(dimethylsulfamoylamino)methyl]-3-methylbenzene
CID 35383494
N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 80690880
1-[(dimethylsulfamoylamino)methyl]-3-hydroxybenzene
CID 61018712
1-(aminomethyl)-2-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene
CID 62951963
N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide
CID 65032852
N-[[3-(chloromethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 65032752
3,4-dichloro-N-[[3-(chloromethyl)phenyl]methyl]benzenesulfonamide
CID 65032700
N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide
CID 65032551
N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
CID 65032352

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene?
The IUPAC name of 1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene (CID 65032301) is 1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene?
The canonical SMILES for 1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene is CC(C)N(C)S(=O)(=O)NCc1cccc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene?
The InChIKey is WCBWWXREBYYZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S/c1-10(2)15(3)18(16,17)14-9-12-6-4-5-11(7-12)8-13/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene?
1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene has a molecular weight of 290.82 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene is sourced from PubChem (CID 65032301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).