2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid

C19H22BrN3O4S — CID 53024789

IUPAC2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccc(Br)cc2)cnc1N1CCCCCCC1
InChIInChI=1S/C19H22BrN3O4S/c20-14-6-8-16(9-7-14)28(26,27)22-15-12-17(19(24)25)18(21-13-15)23-10-4-2-1-3-5-11-23/h6-9,12-13,22H,1-5,10-11H2,(H,24,25)
InChIKeyKANJZDBNAWYEFB-UHFFFAOYSA-N
MW468.37 g/mol
LogP4.11
Rot. Bonds5

About 2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid

2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53024789) has the molecular formula C19H22BrN3O4S and a molecular weight of 468.37 g/mol. Its IUPAC name is 2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53024789
Molecular FormulaC19H22BrN3O4S
Molecular Weight468.37 g/mol
Exact Mass467.05
IUPAC Name2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccc(Br)cc2)cnc1N1CCCCCCC1
InChIInChI=1S/C19H22BrN3O4S/c20-14-6-8-16(9-7-14)28(26,27)22-15-12-17(19(24)25)18(21-13-15)23-10-4-2-1-3-5-11-23/h6-9,12-13,22H,1-5,10-11H2,(H,24,25)
InChIKeyKANJZDBNAWYEFB-UHFFFAOYSA-N
XLogP4.11
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-acetylphenyl)sulfonylamino]-2-(azocan-1-yl)pyridine-3-carboxylic acid
CID 53056707
2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024798
2-(azocan-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054691
2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024812
5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154578406
2-pyrrolidin-1-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 53004776
2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054535
2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024673
2-pyrrolidin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53004779
5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 53024698
2-(azocan-1-yl)-5-[(2,5-difluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054714
5-[(4-ethylphenyl)sulfonylamino]-2-morpholin-4-ylpyridine-3-carboxylic acid
CID 53056710

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53024789) is 2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid is O=C(O)c1cc(NS(=O)(=O)c2ccc(Br)cc2)cnc1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is KANJZDBNAWYEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4S/c20-14-6-8-16(9-7-14)28(26,27)22-15-12-17(19(24)25)18(21-13-15)23-10-4-2-1-3-5-11-23/h6-9,12-13,22H,1-5,10-11H2,(H,24,25).
What are the key properties of 2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 468.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).