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

C22H29N3O4S — CID 53024798

IUPAC2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCCCCC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C22H29N3O4S/c1-16(2)17-8-10-19(11-9-17)30(28,29)24-18-14-20(22(26)27)21(23-15-18)25-12-6-4-3-5-7-13-25/h8-11,14-16,24H,3-7,12-13H2,1-2H3,(H,26,27)
InChIKeyPCTKIVVDYBFQEC-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.47
Rot. Bonds6

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

2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53024798) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53024798
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCCCCC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C22H29N3O4S/c1-16(2)17-8-10-19(11-9-17)30(28,29)24-18-14-20(22(26)27)21(23-15-18)25-12-6-4-3-5-7-13-25/h8-11,14-16,24H,3-7,12-13H2,1-2H3,(H,26,27)
InChIKeyPCTKIVVDYBFQEC-UHFFFAOYSA-N
XLogP4.47
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054535
5-[(4-acetylphenyl)sulfonylamino]-2-(azocan-1-yl)pyridine-3-carboxylic acid
CID 53056707
2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024789
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024930
N-[6-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
CID 53108329
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
4-(difluoromethyl)-N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)benzenesulfonamide
CID 126816463
2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024673
N-[5-(4-methylpiperidine-1-carbonyl)-6-piperazin-1-yl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146062705

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53024798) is 2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid is CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCCCCC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is PCTKIVVDYBFQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-16(2)17-8-10-19(11-9-17)30(28,29)24-18-14-20(22(26)27)21(23-15-18)25-12-6-4-3-5-7-13-25/h8-11,14-16,24H,3-7,12-13H2,1-2H3,(H,26,27).
What are the key properties of 2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of 4.47, 6 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-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).