5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide

C20H25BrN2O3S — CID 133210812

IUPAC5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc(N2CCCC(C)C2)cc1
InChIInChI=1S/C20H25BrN2O3S/c1-15-4-3-11-23(14-15)18-8-5-16(6-9-18)13-22-27(24,25)20-12-17(21)7-10-19(20)26-2/h5-10,12,15,22H,3-4,11,13-14H2,1-2H3
InChIKeyVGBLKZWUPGFYHX-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.17
Rot. Bonds6

About 5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide

5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 133210812) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
PubChem CID133210812
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc(N2CCCC(C)C2)cc1
InChIInChI=1S/C20H25BrN2O3S/c1-15-4-3-11-23(14-15)18-8-5-16(6-9-18)13-22-27(24,25)20-12-17(21)7-10-19(20)26-2/h5-10,12,15,22H,3-4,11,13-14H2,1-2H3
InChIKeyVGBLKZWUPGFYHX-UHFFFAOYSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide
CID 125058439
2,5-dimethyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132655966
2,5-dichloro-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132664382
N-ethyl-2-methoxy-5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzamide
CID 132673669
methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate
CID 132665048
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278603
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 25047268
4-methoxy-2,3-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 100737435
5-bromo-N-[(2-hydroxycyclohexyl)methyl]-2-methoxybenzenesulfonamide
CID 64913301
5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide
CID 115625397
5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide
CID 115638749
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide (CID 133210812) is 5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(N2CCCC(C)C2)cc1.
What is the InChIKey of 5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is VGBLKZWUPGFYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-15-4-3-11-23(14-15)18-8-5-16(6-9-18)13-22-27(24,25)20-12-17(21)7-10-19(20)26-2/h5-10,12,15,22H,3-4,11,13-14H2,1-2H3.
What are the key properties of 5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide?
5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 453.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 133210812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).