2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide

C17H15N3O5S2 — CID 16850583

IUPAC2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C17H15N3O5S2/c1-2-27(24,25)13-6-3-11(4-7-13)9-16(21)19-17-18-14-10-12(20(22)23)5-8-15(14)26-17/h3-8,10H,2,9H2,1H3,(H,18,19,21)
InChIKeyFMTNUUIHPFSTLL-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.18
Rot. Bonds6

About 2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide

2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16850583) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID16850583
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Name2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C17H15N3O5S2/c1-2-27(24,25)13-6-3-11(4-7-13)9-16(21)19-17-18-14-10-12(20(22)23)5-8-15(14)26-17/h3-8,10H,2,9H2,1H3,(H,18,19,21)
InChIKeyFMTNUUIHPFSTLL-UHFFFAOYSA-N
XLogP3.18
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41145749
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145741
2-naphthalen-1-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850510
methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41145905
2-(4-ethylsulfonylphenyl)-N-(4-nitrophenyl)acetamide
CID 18587060
ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
CID 139222058
N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
CID 46192850
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 18587080
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629
2-(4-ethylsulfonylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41145754

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide (CID 16850583) is 2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FMTNUUIHPFSTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c1-2-27(24,25)13-6-3-11(4-7-13)9-16(21)19-17-18-14-10-12(20(22)23)5-8-15(14)26-17/h3-8,10H,2,9H2,1H3,(H,18,19,21).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 405.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16850583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).