2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide

C22H21N3O3S3 — CID 57144375

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2cccs2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C22H21N3O3S3/c1-14(2)15-5-8-18(9-6-15)31(27,28)25-22(26)19(13-17-4-3-11-29-17)16-7-10-20-21(12-16)24-30-23-20/h3-12,14,19H,13H2,1-2H3,(H,25,26)
InChIKeyLXRXKIVCOUUHPD-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.71
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide

2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide (PubChem CID 57144375) has the molecular formula C22H21N3O3S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide
PubChem CID57144375
Molecular FormulaC22H21N3O3S3
Molecular Weight471.63 g/mol
Exact Mass471.07
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2cccs2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C22H21N3O3S3/c1-14(2)15-5-8-18(9-6-15)31(27,28)25-22(26)19(13-17-4-3-11-29-17)16-7-10-20-21(12-16)24-30-23-20/h3-12,14,19H,13H2,1-2H3,(H,25,26)
InChIKeyLXRXKIVCOUUHPD-UHFFFAOYSA-N
XLogP4.71
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide (CID 57144375) is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide is CC(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2cccs2)c2ccc3nsnc3c2)cc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide?
The InChIKey is LXRXKIVCOUUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S3/c1-14(2)15-5-8-18(9-6-15)31(27,28)25-22(26)19(13-17-4-3-11-29-17)16-7-10-20-21(12-16)24-30-23-20/h3-12,14,19H,13H2,1-2H3,(H,25,26).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide?
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide has a molecular weight of 471.63 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 57144375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).