(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide

C21H17N5O5S2 — CID 92661923

IUPAC(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C21H17N5O5S2/c27-21(22-15-8-4-9-16(13-15)26(28)29)18(12-14-6-2-1-3-7-14)25-33(30,31)19-11-5-10-17-20(19)24-32-23-17/h1-11,13,18,25H,12H2,(H,22,27)/t18-/m0/s1
InChIKeyAIBIRFRKTAXTCX-SFHVURJKSA-N
MW483.53 g/mol
LogP3.13
Rot. Bonds8

About (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide

(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide (PubChem CID 92661923) has the molecular formula C21H17N5O5S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
PubChem CID92661923
Molecular FormulaC21H17N5O5S2
Molecular Weight483.53 g/mol
Exact Mass483.07
IUPAC Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C21H17N5O5S2/c27-21(22-15-8-4-9-16(13-15)26(28)29)18(12-14-6-2-1-3-7-14)25-33(30,31)19-11-5-10-17-20(19)24-32-23-17/h1-11,13,18,25H,12H2,(H,22,27)/t18-/m0/s1
InChIKeyAIBIRFRKTAXTCX-SFHVURJKSA-N
XLogP3.13
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 46254122
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 28541083
2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43871262
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethylphenyl)-3-phenylpropanamide
CID 20856845
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
CID 20856840
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide
CID 20856903
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43890898
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide
CID 98209503
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856928
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509854
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 20857031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide (CID 92661923) is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide is O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide?
The InChIKey is AIBIRFRKTAXTCX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17N5O5S2/c27-21(22-15-8-4-9-16(13-15)26(28)29)18(12-14-6-2-1-3-7-14)25-33(30,31)19-11-5-10-17-20(19)24-32-23-17/h1-11,13,18,25H,12H2,(H,22,27)/t18-/m0/s1.
What are the key properties of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide?
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide has a molecular weight of 483.53 g/mol, XLogP of 3.13, 8 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-(3-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 92661923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).