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

C20H17N3O2S3 — CID 67525907

IUPAC5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc4nsnc4c3)s2)[C@H]1c1ccccc1
InChIInChI=1S/C20H17N3O2S3/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/h2-12,19-20,23H,1H3/t12-,19-,20+/m1/s1
InChIKeyPULSJTIITYVRIF-BYYRLHKVSA-N
MW427.58 g/mol
LogP4.50
Rot. Bonds5

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

5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide (PubChem CID 67525907) has the molecular formula C20H17N3O2S3 and a molecular weight of 427.58 g/mol. Its IUPAC name is 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
PubChem CID67525907
Molecular FormulaC20H17N3O2S3
Molecular Weight427.58 g/mol
Exact Mass427.05
IUPAC Name5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc4nsnc4c3)s2)[C@H]1c1ccccc1
InChIInChI=1S/C20H17N3O2S3/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/h2-12,19-20,23H,1H3/t12-,19-,20+/m1/s1
InChIKeyPULSJTIITYVRIF-BYYRLHKVSA-N
XLogP4.50
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide (CID 67525907) is 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide is C[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc4nsnc4c3)s2)[C@H]1c1ccccc1.
What is the InChIKey of 5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The InChIKey is PULSJTIITYVRIF-BYYRLHKVSA-N. The full InChI is InChI=1S/C20H17N3O2S3/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/h2-12,19-20,23H,1H3/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?
5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide has a molecular weight of 427.58 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 67525907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).