2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid

C12H14N2O6S — CID 64617624

IUPAC2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C12H14N2O6S/c1-8-2-3-10(14(17)18)5-11(8)21(19,20)13-6-9(7-13)4-12(15)16/h2-3,5,9H,4,6-7H2,1H3,(H,15,16)
InChIKeyAVQUTGXAUHJWHH-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.00
Rot. Bonds5

About 2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid

2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid (PubChem CID 64617624) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
PubChem CID64617624
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C12H14N2O6S/c1-8-2-3-10(14(17)18)5-11(8)21(19,20)13-6-9(7-13)4-12(15)16/h2-3,5,9H,4,6-7H2,1H3,(H,15,16)
InChIKeyAVQUTGXAUHJWHH-UHFFFAOYSA-N
XLogP1.00
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.00
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

5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
2-methyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 51294925
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 82846592
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid (CID 64617624) is 2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid?
The InChIKey is AVQUTGXAUHJWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-8-2-3-10(14(17)18)5-11(8)21(19,20)13-6-9(7-13)4-12(15)16/h2-3,5,9H,4,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid?
2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid has a molecular weight of 314.32 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid is sourced from PubChem (CID 64617624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).