2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid

C19H18ClN3O4S2 — CID 53024510

IUPAC2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)O
InChIInChI=1S/C19H18ClN3O4S2/c1-2-23(12-13-6-4-3-5-7-13)18-15(19(24)25)10-14(11-21-18)22-29(26,27)17-9-8-16(20)28-17/h3-11,22H,2,12H2,1H3,(H,24,25)
InChIKeyLJFRMGMKFYBLPW-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.32
Rot. Bonds8

About 2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid

2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53024510) has the molecular formula C19H18ClN3O4S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53024510
Molecular FormulaC19H18ClN3O4S2
Molecular Weight451.96 g/mol
Exact Mass451.04
IUPAC Name2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)O
InChIInChI=1S/C19H18ClN3O4S2/c1-2-23(12-13-6-4-3-5-7-13)18-15(19(24)25)10-14(11-21-18)22-29(26,27)17-9-8-16(20)28-17/h3-11,22H,2,12H2,1H3,(H,24,25)
InChIKeyLJFRMGMKFYBLPW-UHFFFAOYSA-N
XLogP4.32
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[butyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054589
2-[bis(2-methylpropyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054625
2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53001970
5-acetamido-2-[benzyl(ethyl)amino]pyridine-3-carboxylic acid
CID 53093967
5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(diethylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054725
2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054311
2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054439
5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054588
5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 53024698
5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid
CID 53024854
2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054660
2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024673

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid (CID 53024510) is 2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid is CCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)O.
What is the InChIKey of 2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is LJFRMGMKFYBLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S2/c1-2-23(12-13-6-4-3-5-7-13)18-15(19(24)25)10-14(11-21-18)22-29(26,27)17-9-8-16(20)28-17/h3-11,22H,2,12H2,1H3,(H,24,25).
What are the key properties of 2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 451.96 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).