N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide

C17H19N3O3S3 — CID 70025805

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
SMILESNS(=O)(=O)c1ccccc1Sc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)s1
InChIInChI=1S/C17H19N3O3S3/c18-26(22,23)15-4-2-1-3-13(15)24-16-8-7-14(25-16)17(21)20-12-9-10-5-6-11(12)19-10/h1-4,7-8,10-12,19H,5-6,9H2,(H,20,21)(H2,18,22,23)/t10-,11+,12-/m1/s1
InChIKeyDBZXEYWTOWGAGH-GRYCIOLGSA-N
MW409.56 g/mol
LogP2.17
Rot. Bonds5

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide (PubChem CID 70025805) has the molecular formula C17H19N3O3S3 and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
PubChem CID70025805
Molecular FormulaC17H19N3O3S3
Molecular Weight409.56 g/mol
Exact Mass409.06
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
SMILESNS(=O)(=O)c1ccccc1Sc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)s1
InChIInChI=1S/C17H19N3O3S3/c18-26(22,23)15-4-2-1-3-13(15)24-16-8-7-14(25-16)17(21)20-12-9-10-5-6-11(12)19-10/h1-4,7-8,10-12,19H,5-6,9H2,(H,20,21)(H2,18,22,23)/t10-,11+,12-/m1/s1
InChIKeyDBZXEYWTOWGAGH-GRYCIOLGSA-N
XLogP2.17
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide (CID 70025805) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide is NS(=O)(=O)c1ccccc1Sc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)s1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide?
The InChIKey is DBZXEYWTOWGAGH-GRYCIOLGSA-N. The full InChI is InChI=1S/C17H19N3O3S3/c18-26(22,23)15-4-2-1-3-13(15)24-16-8-7-14(25-16)17(21)20-12-9-10-5-6-11(12)19-10/h1-4,7-8,10-12,19H,5-6,9H2,(H,20,21)(H2,18,22,23)/t10-,11+,12-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 70025805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).