3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide

C14H14N4O6S2 — CID 24687279

IUPAC3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
SMILESCC(=O)NCCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H14N4O6S2/c1-9(19)15-7-6-12(20)17-14-16-8-13(25-14)26(23,24)11-4-2-10(3-5-11)18(21)22/h2-5,8H,6-7H2,1H3,(H,15,19)(H,16,17,20)
InChIKeyXSNNTPANPXYSRC-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.35
Rot. Bonds7

About 3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide

3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide (PubChem CID 24687279) has the molecular formula C14H14N4O6S2 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
PubChem CID24687279
Molecular FormulaC14H14N4O6S2
Molecular Weight398.42 g/mol
Exact Mass398.04
IUPAC Name3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
SMILESCC(=O)NCCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H14N4O6S2/c1-9(19)15-7-6-12(20)17-14-16-8-13(25-14)26(23,24)11-4-2-10(3-5-11)18(21)22/h2-5,8H,6-7H2,1H3,(H,15,19)(H,16,17,20)
InChIKeyXSNNTPANPXYSRC-UHFFFAOYSA-N
XLogP1.35
TPSA148.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.35
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

p-Nitrophenyl-2-aminothiazol-5-ylsulphone
CID 1535
N-(5-((4-(Hydroxy(oxido)amino)phenyl)thio)-1,3-thiazol-2-yl)acetamide
CID 251939
2-Chloro-N-[5-[(4-nitrophenyl)sulfonyl]-2-thiazolyl]acetamide
CID 2172058
2-methyl-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}pentanamide
CID 2905407
2-Acetamido-5-(4-nitrophenylsulfonyl)-thiazole
CID 251940
2,2-dimethyl-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}butanamide
CID 1978861
1-[5-(4-Nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 2463388
2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
CID 135470546
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 1955363
N-(5-((4-nitrophenyl)sulfonyl)thiazol-2-yl)pentanamide
CID 2056033
2-ethoxy-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
CID 2162881
2-methoxy-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
CID 2289451

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide (CID 24687279) is 3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide is CC(=O)NCCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
The InChIKey is XSNNTPANPXYSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O6S2/c1-9(19)15-7-6-12(20)17-14-16-8-13(25-14)26(23,24)11-4-2-10(3-5-11)18(21)22/h2-5,8H,6-7H2,1H3,(H,15,19)(H,16,17,20).
What are the key properties of 3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide has a molecular weight of 398.42 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 24687279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).