N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide

C24H24BrN3O4S — CID 11584570

IUPACN-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide
SMILESO=C1NCCCCC1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C24H24BrN3O4S/c25-19-11-9-18(10-12-19)17-28(22-8-4-5-15-26-24(22)29)33(30,31)21-13-14-23(27-16-21)32-20-6-2-1-3-7-20/h1-3,6-7,9-14,16,22H,4-5,8,15,17H2,(H,26,29)
InChIKeyPVUDMWXWEOGRMB-UHFFFAOYSA-N
MW530.44 g/mol
LogP4.50
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide

N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide (PubChem CID 11584570) has the molecular formula C24H24BrN3O4S and a molecular weight of 530.44 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide
PubChem CID11584570
Molecular FormulaC24H24BrN3O4S
Molecular Weight530.44 g/mol
Exact Mass529.07
IUPAC NameN-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide
SMILESO=C1NCCCCC1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C24H24BrN3O4S/c25-19-11-9-18(10-12-19)17-28(22-8-4-5-15-26-24(22)29)33(30,31)21-13-14-23(27-16-21)32-20-6-2-1-3-7-20/h1-3,6-7,9-14,16,22H,4-5,8,15,17H2,(H,26,29)
InChIKeyPVUDMWXWEOGRMB-UHFFFAOYSA-N
XLogP4.50
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide (CID 11584570) is N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide is O=C1NCCCCC1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide?
The InChIKey is PVUDMWXWEOGRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4S/c25-19-11-9-18(10-12-19)17-28(22-8-4-5-15-26-24(22)29)33(30,31)21-13-14-23(27-16-21)32-20-6-2-1-3-7-20/h1-3,6-7,9-14,16,22H,4-5,8,15,17H2,(H,26,29).
What are the key properties of N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide?
N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide has a molecular weight of 530.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide is sourced from PubChem (CID 11584570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).