2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid

C22H29N3O4S — CID 53024726

IUPAC2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid
SMILESCCCCN(CC)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)O
InChIInChI=1S/C22H29N3O4S/c1-3-5-12-25(4-2)21-20(22(26)27)14-18(15-23-21)24-30(28,29)19-11-10-16-8-6-7-9-17(16)13-19/h10-11,13-15,24H,3-9,12H2,1-2H3,(H,26,27)
InChIKeyYTVHKQZPNKUNOP-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.09
Rot. Bonds9

About 2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid

2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid (PubChem CID 53024726) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid
PubChem CID53024726
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid
SMILESCCCCN(CC)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)O
InChIInChI=1S/C22H29N3O4S/c1-3-5-12-25(4-2)21-20(22(26)27)14-18(15-23-21)24-30(28,29)19-11-10-16-8-6-7-9-17(16)13-19/h10-11,13-15,24H,3-9,12H2,1-2H3,(H,26,27)
InChIKeyYTVHKQZPNKUNOP-UHFFFAOYSA-N
XLogP4.09
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024735
5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054591
2-[butyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054615
5-[(3,4-difluorophenyl)sulfonylamino]-2-[2-(dimethylamino)ethyl-ethylamino]pyridine-3-carboxylic acid
CID 53056671
5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid
CID 53056657
5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054588
2-[butyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054589
2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054660
2-pyrrolidin-1-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 53004776
2-[butyl(methyl)amino]-5-[(3,4-dimethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024537
2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054565
2-[benzyl(butyl)amino]-5-[(3-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054681

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
The IUPAC name of 2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid (CID 53024726) is 2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid is CCCCN(CC)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)O.
What is the InChIKey of 2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
The InChIKey is YTVHKQZPNKUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-3-5-12-25(4-2)21-20(22(26)27)14-18(15-23-21)24-30(28,29)19-11-10-16-8-6-7-9-17(16)13-19/h10-11,13-15,24H,3-9,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(ethyl)amino]-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 53024726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).