2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid

C12H16N2O6S2 — CID 4992784

IUPAC2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid
SMILESCC(C)CSc1ccc(S(=O)(=O)NCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S2/c1-8(2)7-21-11-4-3-9(5-10(11)14(17)18)22(19,20)13-6-12(15)16/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)
InChIKeyZYSINNBAHKQHNZ-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.71
Rot. Bonds8

About 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid

2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid (PubChem CID 4992784) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid
PubChem CID4992784
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid
SMILESCC(C)CSc1ccc(S(=O)(=O)NCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S2/c1-8(2)7-21-11-4-3-9(5-10(11)14(17)18)22(19,20)13-6-12(15)16/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)
InChIKeyZYSINNBAHKQHNZ-UHFFFAOYSA-N
XLogP1.71
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid (CID 4992784) is 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid is CC(C)CSc1ccc(S(=O)(=O)NCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid?
The InChIKey is ZYSINNBAHKQHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-8(2)7-21-11-4-3-9(5-10(11)14(17)18)22(19,20)13-6-12(15)16/h3-5,8,13H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid?
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid has a molecular weight of 348.40 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 4992784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).