2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid

C17H17ClN2O6S2 — CID 67612233

IUPAC2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid
SMILESCC(SCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H17ClN2O6S2/c1-17(16(21)22,12-5-3-2-4-6-12)27-10-9-19-28(25,26)13-7-8-14(18)15(11-13)20(23)24/h2-8,11,19H,9-10H2,1H3,(H,21,22)
InChIKeyIXUITJQAWNRZSN-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.26
Rot. Bonds9

About 2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid

2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid (PubChem CID 67612233) has the molecular formula C17H17ClN2O6S2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid
PubChem CID67612233
Molecular FormulaC17H17ClN2O6S2
Molecular Weight444.92 g/mol
Exact Mass444.02
IUPAC Name2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid
SMILESCC(SCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H17ClN2O6S2/c1-17(16(21)22,12-5-3-2-4-6-12)27-10-9-19-28(25,26)13-7-8-14(18)15(11-13)20(23)24/h2-8,11,19H,9-10H2,1H3,(H,21,22)
InChIKeyIXUITJQAWNRZSN-UHFFFAOYSA-N
XLogP3.26
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
CID 139396861
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 66174433
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 4878966
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid?
The IUPAC name of 2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid (CID 67612233) is 2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid.
What is the SMILES notation for 2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid?
The canonical SMILES for 2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid is CC(SCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid?
The InChIKey is IXUITJQAWNRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S2/c1-17(16(21)22,12-5-3-2-4-6-12)27-10-9-19-28(25,26)13-7-8-14(18)15(11-13)20(23)24/h2-8,11,19H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid?
2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid has a molecular weight of 444.92 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid is sourced from PubChem (CID 67612233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).