4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide

C17H20BrNO4S — CID 91758593

IUPAC4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide
SMILESCCCOc1cc(S(=O)(=O)NCc2ccc(OC)cc2)ccc1Br
InChIInChI=1S/C17H20BrNO4S/c1-3-10-23-17-11-15(8-9-16(17)18)24(20,21)19-12-13-4-6-14(22-2)7-5-13/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyVIOUKVFCDAXZOV-UHFFFAOYSA-N
MW414.32 g/mol
LogP3.72
Rot. Bonds8

About 4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide

4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide (PubChem CID 91758593) has the molecular formula C17H20BrNO4S and a molecular weight of 414.32 g/mol. Its IUPAC name is 4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide
PubChem CID91758593
Molecular FormulaC17H20BrNO4S
Molecular Weight414.32 g/mol
Exact Mass413.03
IUPAC Name4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide
SMILESCCCOc1cc(S(=O)(=O)NCc2ccc(OC)cc2)ccc1Br
InChIInChI=1S/C17H20BrNO4S/c1-3-10-23-17-11-15(8-9-16(17)18)24(20,21)19-12-13-4-6-14(22-2)7-5-13/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyVIOUKVFCDAXZOV-UHFFFAOYSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-ethoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 91758592
N-[(4-methoxyphenyl)methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 91669706
4-bromo-3-propoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9267851
4-fluoro-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 7574386
4-bromo-3-ethoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 5312185
4-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 26527057
4-bromo-3-propoxybenzenesulfonyl chloride
CID 50876046
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656
4-bromo-3-ethoxy-N-propylbenzenesulfonamide
CID 6473509
4-bromo-N-(furan-2-ylmethyl)-3-pentoxybenzenesulfonamide
CID 16645093
4-bromo-3-ethoxy-N-ethylbenzenesulfonamide
CID 39845206
N-benzyl-4-methoxybenzenesulfonamide
CID 741351

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide (CID 91758593) is 4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide is CCCOc1cc(S(=O)(=O)NCc2ccc(OC)cc2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide?
The InChIKey is VIOUKVFCDAXZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4S/c1-3-10-23-17-11-15(8-9-16(17)18)24(20,21)19-12-13-4-6-14(22-2)7-5-13/h4-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of 4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide?
4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide has a molecular weight of 414.32 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide is sourced from PubChem (CID 91758593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).