5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid

C21H19N3O5S3 — CID 67525906

IUPAC5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc4nsnc4c3)s2)[C@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C20H17N3O2S3.CH2O3/c1-12-19(13-5-3-2-4-6-13)20(12)23-28(24,25)18-10-9-17(26-18)14-7-8-15-16(11-14)22-27-21-15;2-1(3)4/h2-12,19-20,23H,1H3;(H2,2,3,4)/t12-,19-,20+;/m1./s1
InChIKeyUZIIDGVOTGWKKX-LNBTXPEFSA-N
MW489.60 g/mol
LogP4.72
Rot. Bonds5

About 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid

5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid (PubChem CID 67525906) has the molecular formula C21H19N3O5S3 and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid.

Molecular Properties

Compound Name5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid
PubChem CID67525906
Molecular FormulaC21H19N3O5S3
Molecular Weight489.60 g/mol
Exact Mass489.05
IUPAC Name5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc4nsnc4c3)s2)[C@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C20H17N3O2S3.CH2O3/c1-12-19(13-5-3-2-4-6-13)20(12)23-28(24,25)18-10-9-17(26-18)14-7-8-15-16(11-14)22-27-21-15;2-1(3)4/h2-12,19-20,23H,1H3;(H2,2,3,4)/t12-,19-,20+;/m1./s1
InChIKeyUZIIDGVOTGWKKX-LNBTXPEFSA-N
XLogP4.72
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid?
The IUPAC name of 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid (CID 67525906) is 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid.
What is the SMILES notation for 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid?
The canonical SMILES for 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid is C[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc4nsnc4c3)s2)[C@H]1c1ccccc1.O=C(O)O.
What is the InChIKey of 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid?
The InChIKey is UZIIDGVOTGWKKX-LNBTXPEFSA-N. The full InChI is InChI=1S/C20H17N3O2S3.CH2O3/c1-12-19(13-5-3-2-4-6-13)20(12)23-28(24,25)18-10-9-17(26-18)14-7-8-15-16(11-14)22-27-21-15;2-1(3)4/h2-12,19-20,23H,1H3;(H2,2,3,4)/t12-,19-,20+;/m1./s1.
What are the key properties of 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid?
5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid has a molecular weight of 489.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide;carbonic acid is sourced from PubChem (CID 67525906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).