5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide

C17H18BrClN2O3S — CID 170567025

IUPAC5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide
SMILESCOc1ccc(CN(C2(C)CC2)S(=O)(=O)c2cnc(Cl)c(Br)c2)cc1
InChIInChI=1S/C17H18BrClN2O3S/c1-17(7-8-17)21(11-12-3-5-13(24-2)6-4-12)25(22,23)14-9-15(18)16(19)20-10-14/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyVKAQTMAYZMKETD-UHFFFAOYSA-N
MW445.77 g/mol
LogP4.25
Rot. Bonds6

About 5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide

5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide (PubChem CID 170567025) has the molecular formula C17H18BrClN2O3S and a molecular weight of 445.77 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide
PubChem CID170567025
Molecular FormulaC17H18BrClN2O3S
Molecular Weight445.77 g/mol
Exact Mass443.99
IUPAC Name5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide
SMILESCOc1ccc(CN(C2(C)CC2)S(=O)(=O)c2cnc(Cl)c(Br)c2)cc1
InChIInChI=1S/C17H18BrClN2O3S/c1-17(7-8-17)21(11-12-3-5-13(24-2)6-4-12)25(22,23)14-9-15(18)16(19)20-10-14/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyVKAQTMAYZMKETD-UHFFFAOYSA-N
XLogP4.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.77
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide (CID 170567025) is 5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide is COc1ccc(CN(C2(C)CC2)S(=O)(=O)c2cnc(Cl)c(Br)c2)cc1.
What is the InChIKey of 5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide?
The InChIKey is VKAQTMAYZMKETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2O3S/c1-17(7-8-17)21(11-12-3-5-13(24-2)6-4-12)25(22,23)14-9-15(18)16(19)20-10-14/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide?
5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide has a molecular weight of 445.77 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide is sourced from PubChem (CID 170567025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).