2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid

C16H18ClN3O4S2 — CID 53024673

IUPAC2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCCCCC1
InChIInChI=1S/C16H18ClN3O4S2/c17-13-5-6-14(25-13)26(23,24)19-11-9-12(16(21)22)15(18-10-11)20-7-3-1-2-4-8-20/h5-6,9-10,19H,1-4,7-8H2,(H,21,22)
InChIKeyRKJHFVIQNPVWGA-UHFFFAOYSA-N
MW415.92 g/mol
LogP3.68
Rot. Bonds5

About 2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid

2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53024673) has the molecular formula C16H18ClN3O4S2 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53024673
Molecular FormulaC16H18ClN3O4S2
Molecular Weight415.92 g/mol
Exact Mass415.04
IUPAC Name2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCCCCC1
InChIInChI=1S/C16H18ClN3O4S2/c17-13-5-6-14(25-13)26(23,24)19-11-9-12(16(21)22)15(18-10-11)20-7-3-1-2-4-8-20/h5-6,9-10,19H,1-4,7-8H2,(H,21,22)
InChIKeyRKJHFVIQNPVWGA-UHFFFAOYSA-N
XLogP3.68
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 53024698
5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054547
5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054643
5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-morpholin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054749
2-(azocan-1-yl)-5-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054712
2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024789
2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024798
2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024812
5-[(4-acetylphenyl)sulfonylamino]-2-(azocan-1-yl)pyridine-3-carboxylic acid
CID 53056707
2-pyrrolidin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53004779
2-(azocan-1-yl)-5-[(2,5-difluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054714
2-pyrrolidin-1-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 53004776

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid (CID 53024673) is 2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid is O=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is RKJHFVIQNPVWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S2/c17-13-5-6-14(25-13)26(23,24)19-11-9-12(16(21)22)15(18-10-11)20-7-3-1-2-4-8-20/h5-6,9-10,19H,1-4,7-8H2,(H,21,22).
What are the key properties of 2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 415.92 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).