3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate

C14H15N2O4S2- — CID 4083980

IUPAC3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
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)/p-1
InChIKeyUDMXKNNWFLEHOE-UHFFFAOYSA-M
MW339.42 g/mol
LogP1.02
Rot. Bonds3

About 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate

3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 4083980) has the molecular formula C14H15N2O4S2- and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
PubChem CID4083980
Molecular FormulaC14H15N2O4S2-
Molecular Weight339.42 g/mol
Exact Mass339.05
IUPAC Name3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
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)/p-1
InChIKeyUDMXKNNWFLEHOE-UHFFFAOYSA-M
XLogP1.02
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid
CID 4083981
[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone
CID 11574955
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
CID 981056
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
CID 28796027
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate (CID 4083980) is 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate 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-carboxylate?
The InChIKey is UDMXKNNWFLEHOE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4083980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).