N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide

C12H18BrNO3S — CID 107233984

IUPACN-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C12H18BrNO3S/c1-17-7-2-8-18(15,16)14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-10H2,1H3
InChIKeySDDONPXEYHUKQI-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.04
Rot. Bonds8

About N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide

N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide (PubChem CID 107233984) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
PubChem CID107233984
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C12H18BrNO3S/c1-17-7-2-8-18(15,16)14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-10H2,1H3
InChIKeySDDONPXEYHUKQI-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
N-[(3-hydroxyphenyl)methyl]-3-methoxypropane-1-sulfonamide
CID 63290144
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 107233959
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 63359491
N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide
CID 63290076
N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 107233970
N-[(3,4-dimethoxyphenyl)methyl]-2-methoxyethanesulfonamide
CID 110300105
N-[[4-(bromomethyl)phenyl]methyl]-2-pyridin-4-ylethanesulfonamide
CID 107233960
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
CID 63290444
3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 76912727
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 63288050

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide (CID 107233984) is N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NCc1ccc(CBr)cc1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is SDDONPXEYHUKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-17-7-2-8-18(15,16)14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-10H2,1H3.
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 107233984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).