3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid

C15H11Cl3N2O6S — CID 50894227

IUPAC3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid
SMILESO=C(O)CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H11Cl3N2O6S/c16-9-1-3-12(18)14(7-9)27(25,26)19(6-5-15(21)22)13-8-10(20(23)24)2-4-11(13)17/h1-4,7-8H,5-6H2,(H,21,22)
InChIKeyPNTYJUBPSQGWRM-UHFFFAOYSA-N
MW453.69 g/mol
LogP4.22
Rot. Bonds7

About 3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid

3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid (PubChem CID 50894227) has the molecular formula C15H11Cl3N2O6S and a molecular weight of 453.69 g/mol. Its IUPAC name is 3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid
PubChem CID50894227
Molecular FormulaC15H11Cl3N2O6S
Molecular Weight453.69 g/mol
Exact Mass451.94
IUPAC Name3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid
SMILESO=C(O)CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H11Cl3N2O6S/c16-9-1-3-12(18)14(7-9)27(25,26)19(6-5-15(21)22)13-8-10(20(23)24)2-4-11(13)17/h1-4,7-8H,5-6H2,(H,21,22)
InChIKeyPNTYJUBPSQGWRM-UHFFFAOYSA-N
XLogP4.22
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.69
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
CID 50894193
4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50892700
2,5-dichloro-N-(2-hydrazinyl-2-oxoethyl)-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 50893773
3-[(2,5-dichlorophenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide
CID 10789615
3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid
CID 50892137
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
CID 50889737
2,5-dichloro-N-ethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 100508533
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
2-(2-chloro-N-methylsulfonyl-5-nitroanilino)acetamide
CID 50893899

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid?
The IUPAC name of 3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid (CID 50894227) is 3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid?
The canonical SMILES for 3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid is O=C(O)CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid?
The InChIKey is PNTYJUBPSQGWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O6S/c16-9-1-3-12(18)14(7-9)27(25,26)19(6-5-15(21)22)13-8-10(20(23)24)2-4-11(13)17/h1-4,7-8H,5-6H2,(H,21,22).
What are the key properties of 3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid?
3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid has a molecular weight of 453.69 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid is sourced from PubChem (CID 50894227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).