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

C19H17N3O7S3 — CID 18573135

IUPAC3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C19H17N3O7S3/c1-13-2-6-15(7-3-13)31(26,27)11-10-17(23)21-19-20-12-18(30-19)32(28,29)16-8-4-14(5-9-16)22(24)25/h2-9,12H,10-11H2,1H3,(H,20,21,23)
InChIKeyZCAMCVISPLMNMX-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.00
Rot. Bonds8

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

3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide (PubChem CID 18573135) has the molecular formula C19H17N3O7S3 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
PubChem CID18573135
Molecular FormulaC19H17N3O7S3
Molecular Weight495.56 g/mol
Exact Mass495.02
IUPAC Name3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C19H17N3O7S3/c1-13-2-6-15(7-3-13)31(26,27)11-10-17(23)21-19-20-12-18(30-19)32(28,29)16-8-4-14(5-9-16)22(24)25/h2-9,12H,10-11H2,1H3,(H,20,21,23)
InChIKeyZCAMCVISPLMNMX-UHFFFAOYSA-N
XLogP3.00
TPSA153.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
N-[3-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154535
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
2-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
2-(2-ethoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3899391
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 23731798
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3268294
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 23822134
4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 4266269
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 23936280
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23912574
2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 26251785

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide (CID 18573135) is 3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
The InChIKey is ZCAMCVISPLMNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7S3/c1-13-2-6-15(7-3-13)31(26,27)11-10-17(23)21-19-20-12-18(30-19)32(28,29)16-8-4-14(5-9-16)22(24)25/h2-9,12H,10-11H2,1H3,(H,20,21,23).
What are the key properties of 3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide has a molecular weight of 495.56 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 18573135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).