3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide

C14H13N3O3S3 — CID 5083233

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1cccs1
InChIInChI=1S/C14H13N3O3S3/c18-13(15-9-10-3-2-7-21-10)6-8-23(19,20)12-5-1-4-11-14(12)17-22-16-11/h1-5,7H,6,8-9H2,(H,15,18)
InChIKeyFMDHSJACJLUIEI-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.23
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide

3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 5083233) has the molecular formula C14H13N3O3S3 and a molecular weight of 367.48 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID5083233
Molecular FormulaC14H13N3O3S3
Molecular Weight367.48 g/mol
Exact Mass367.01
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1cccs1
InChIInChI=1S/C14H13N3O3S3/c18-13(15-9-10-3-2-7-21-10)6-8-23(19,20)12-5-1-4-11-14(12)17-22-16-11/h1-5,7H,6,8-9H2,(H,15,18)
InChIKeyFMDHSJACJLUIEI-UHFFFAOYSA-N
XLogP2.23
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 4448276
CID 4448276
CID 4458359
CID 4458359
CID 5225705
CID 5225705
CID 9550221
CID 9550221
CID 53317165
CID 53317165
CID 3240456
CID 3240456
CID 3241995
CID 3241995
CID 3243241
CID 3243241
CID 5146358
CID 5146358
CID 3236379
CID 3236379
CID 16031439
CID 16031439
CID 16031527
CID 16031527

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide (CID 5083233) is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide is O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1cccs1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is FMDHSJACJLUIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S3/c18-13(15-9-10-3-2-7-21-10)6-8-23(19,20)12-5-1-4-11-14(12)17-22-16-11/h1-5,7H,6,8-9H2,(H,15,18).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 367.48 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 5083233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).