3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid

C14H16N2O4S2 — CID 4083981

IUPAC3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid
SMILESNc1c(C(=O)O)sc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C14H16N2O4S2/c15-12-10-8-9(4-5-11(10)21-13(12)14(17)18)22(19,20)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,15H2,(H,17,18)
InChIKeyUDMXKNNWFLEHOE-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.36
Rot. Bonds3

About 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid

3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid (PubChem CID 4083981) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid
PubChem CID4083981
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid
SMILESNc1c(C(=O)O)sc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C14H16N2O4S2/c15-12-10-8-9(4-5-11(10)21-13(12)14(17)18)22(19,20)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,15H2,(H,17,18)
InChIKeyUDMXKNNWFLEHOE-UHFFFAOYSA-N
XLogP2.36
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 4083980
[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone
CID 11574955
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
CID 981056
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
CID 28796027
9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid
CID 57081779
2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine
CID 123689028

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid (CID 4083981) is 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid is Nc1c(C(=O)O)sc2ccc(S(=O)(=O)N3CCCCC3)cc12.
What is the InChIKey of 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is UDMXKNNWFLEHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c15-12-10-8-9(4-5-11(10)21-13(12)14(17)18)22(19,20)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,15H2,(H,17,18).
What are the key properties of 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid?
3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 340.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 4083981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).