4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide

C17H20BrNO3S — CID 19107613

IUPAC4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide
SMILESCOCC(Cc1ccccc1)NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C17H20BrNO3S/c1-22-13-16(11-14-5-3-2-4-6-14)19-23(20,21)17-9-7-15(12-18)8-10-17/h2-10,16,19H,11-13H2,1H3
InChIKeyUWAUBMDZKCQPOE-UHFFFAOYSA-N
MW398.32 g/mol
LogP3.12
Rot. Bonds8

About 4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide

4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide (PubChem CID 19107613) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide
PubChem CID19107613
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC Name4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide
SMILESCOCC(Cc1ccccc1)NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C17H20BrNO3S/c1-22-13-16(11-14-5-3-2-4-6-14)19-23(20,21)17-9-7-15(12-18)8-10-17/h2-10,16,19H,11-13H2,1H3
InChIKeyUWAUBMDZKCQPOE-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 74229527
N-(1-methoxy-3-phenylpropan-2-yl)naphthalene-1-sulfonamide
CID 3701615
N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 114296925
N-(1-methoxybutan-2-yl)-4-phenylbenzenesulfonamide
CID 3754148
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185109
4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491777
N-(4-amino-1-methoxybutan-2-yl)benzenesulfonamide
CID 114150891
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
CID 65480230
N-[(2S)-1-(2,6-dibromophenyl)-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 165342128

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide (CID 19107613) is 4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide is COCC(Cc1ccccc1)NS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide?
The InChIKey is UWAUBMDZKCQPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3S/c1-22-13-16(11-14-5-3-2-4-6-14)19-23(20,21)17-9-7-15(12-18)8-10-17/h2-10,16,19H,11-13H2,1H3.
What are the key properties of 4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide?
4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide has a molecular weight of 398.32 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 19107613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).