(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide

C19H22N4O4S3 — CID 2510495

IUPAC(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide
SMILESCCOc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C19H22N4O4S3/c1-3-27-14-9-7-13(8-10-14)20-19(24)16(11-12-28-2)23-30(25,26)17-6-4-5-15-18(17)22-29-21-15/h4-10,16,23H,3,11-12H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyUGKWHXOHCUVGOZ-INIZCTEOSA-N
MW466.61 g/mol
LogP3.13
Rot. Bonds10

About (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide

(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 2510495) has the molecular formula C19H22N4O4S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide
PubChem CID2510495
Molecular FormulaC19H22N4O4S3
Molecular Weight466.61 g/mol
Exact Mass466.08
IUPAC Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide
SMILESCCOc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C19H22N4O4S3/c1-3-27-14-9-7-13(8-10-14)20-19(24)16(11-12-28-2)23-30(25,26)17-6-4-5-15-18(17)22-29-21-15/h4-10,16,23H,3,11-12H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyUGKWHXOHCUVGOZ-INIZCTEOSA-N
XLogP3.13
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide with MolForge

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Related Compounds

(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethylphenyl)-3-phenylpropanamide
CID 20856845
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
N-(4-butylphenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24537921
[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2110393
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
CID 20856840
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
(2S)-2-(benzenesulfonamido)-N-(6-methoxy-3-pyridinyl)-4-methylsulfanylbutanamide
CID 40713383
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 92661923
2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 55653859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide (CID 2510495) is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide is CCOc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is UGKWHXOHCUVGOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4O4S3/c1-3-27-14-9-7-13(8-10-14)20-19(24)16(11-12-28-2)23-30(25,26)17-6-4-5-15-18(17)22-29-21-15/h4-10,16,23H,3,11-12H2,1-2H3,(H,20,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide?
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 466.61 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethoxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 2510495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).