3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide

C13H14N4O5S2 — CID 17154103

IUPAC3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H14N4O5S2/c1-9-2-4-10(5-3-9)24(21,22)15-7-6-11(18)16-13-14-8-12(23-13)17(19)20/h2-5,8,15H,6-7H2,1H3,(H,14,16,18)
InChIKeyGGQJAIKXVBYJLP-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.67
Rot. Bonds7

About 3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide

3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide (PubChem CID 17154103) has the molecular formula C13H14N4O5S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
PubChem CID17154103
Molecular FormulaC13H14N4O5S2
Molecular Weight370.41 g/mol
Exact Mass370.04
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H14N4O5S2/c1-9-2-4-10(5-3-9)24(21,22)15-7-6-11(18)16-13-14-8-12(23-13)17(19)20/h2-5,8,15H,6-7H2,1H3,(H,14,16,18)
InChIKeyGGQJAIKXVBYJLP-UHFFFAOYSA-N
XLogP1.67
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
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

3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 46257550
N'-(4-chlorophenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)pentanediamide
CID 15741049
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole
CID 126460340
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 17443745
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25036705
3-[(4-nitrophenyl)sulfonylamino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17193013
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154199
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide (CID 17154103) is 3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The InChIKey is GGQJAIKXVBYJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S2/c1-9-2-4-10(5-3-9)24(21,22)15-7-6-11(18)16-13-14-8-12(23-13)17(19)20/h2-5,8,15H,6-7H2,1H3,(H,14,16,18).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide has a molecular weight of 370.41 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 17154103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).