3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide

C16H19BrN2O4S2 — CID 35395491

IUPAC3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(CNS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H19BrN2O4S2/c1-12(2)19-25(22,23)16-5-3-4-13(10-16)11-18-24(20,21)15-8-6-14(17)7-9-15/h3-10,12,18-19H,11H2,1-2H3
InChIKeyUJVIBGYPUWBCOU-UHFFFAOYSA-N
MW447.38 g/mol
LogP2.61
Rot. Bonds7

About 3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide

3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 35395491) has the molecular formula C16H19BrN2O4S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID35395491
Molecular FormulaC16H19BrN2O4S2
Molecular Weight447.38 g/mol
Exact Mass446.00
IUPAC Name3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(CNS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H19BrN2O4S2/c1-12(2)19-25(22,23)16-5-3-4-13(10-16)11-18-24(20,21)15-8-6-14(17)7-9-15/h3-10,12,18-19H,11H2,1-2H3
InChIKeyUJVIBGYPUWBCOU-UHFFFAOYSA-N
XLogP2.61
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-3-methylbenzenesulfonamide
CID 4994624
3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide
CID 47620145
3-(2-phenylethyl)-N-propan-2-ylbenzenesulfonamide
CID 91202186
N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 43059176
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
3-bromo-N-[4-(propan-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 26966432
N-(3-methylbutan-2-yl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106029965
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide (CID 35395491) is 3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cccc(CNS(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is UJVIBGYPUWBCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4S2/c1-12(2)19-25(22,23)16-5-3-4-13(10-16)11-18-24(20,21)15-8-6-14(17)7-9-15/h3-10,12,18-19H,11H2,1-2H3.
What are the key properties of 3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide?
3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 447.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 35395491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).