2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide

C17H14ClN3O6S2 — CID 19591228

IUPAC2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C17H14ClN3O6S2/c1-9(27-14-6-3-10(21(23)24)7-12(14)18)16(22)20-17-19-13-5-4-11(29(2,25)26)8-15(13)28-17/h3-9H,1-2H3,(H,19,20,22)
InChIKeyMOUATARPGIGIDL-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.67
Rot. Bonds6

About 2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide

2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 19591228) has the molecular formula C17H14ClN3O6S2 and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID19591228
Molecular FormulaC17H14ClN3O6S2
Molecular Weight455.90 g/mol
Exact Mass455.00
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C17H14ClN3O6S2/c1-9(27-14-6-3-10(21(23)24)7-12(14)18)16(22)20-17-19-13-5-4-11(29(2,25)26)8-15(13)28-17/h3-9H,1-2H3,(H,19,20,22)
InChIKeyMOUATARPGIGIDL-UHFFFAOYSA-N
XLogP3.67
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 2968089
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 2932306
(2S)-2-(2,4-dichlorophenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2204293
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 2215184
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-chloro-4-nitrophenoxy)propanamide
CID 8956892
(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 40891449
(2R)-2-(2-chloro-4-nitrophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7865944
2-chloro-N-[(2S)-3-methyl-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55944699
2-(2-chloro-4-nitrophenoxy)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 18281666
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide (CID 19591228) is 2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide is CC(Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is MOUATARPGIGIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O6S2/c1-9(27-14-6-3-10(21(23)24)7-12(14)18)16(22)20-17-19-13-5-4-11(29(2,25)26)8-15(13)28-17/h3-9H,1-2H3,(H,19,20,22).
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 455.90 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 19591228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).