2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid

C9H9ClN2O6S2 — CID 80742433

IUPAC2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1
InChIInChI=1S/C9H9ClN2O6S2/c10-9-6(12(15)16)2-8(19-9)20(17,18)11-3-5(4-11)1-7(13)14/h2,5H,1,3-4H2,(H,13,14)
InChIKeyLDOPEHBOSJMKAY-UHFFFAOYSA-N
MW340.77 g/mol
LogP1.40
Rot. Bonds5

About 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid

2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid (PubChem CID 80742433) has the molecular formula C9H9ClN2O6S2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
PubChem CID80742433
Molecular FormulaC9H9ClN2O6S2
Molecular Weight340.77 g/mol
Exact Mass339.96
IUPAC Name2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1
InChIInChI=1S/C9H9ClN2O6S2/c10-9-6(12(15)16)2-8(19-9)20(17,18)11-3-5(4-11)1-7(13)14/h2,5H,1,3-4H2,(H,13,14)
InChIKeyLDOPEHBOSJMKAY-UHFFFAOYSA-N
XLogP1.40
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.40
H-Bond Donors ≤ 51
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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Related Compounds

1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 106668722
(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 80742267
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 80736027
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 80742224
2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 82846592
(4aS,7aS)-6-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681204
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol
CID 80742602

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid (CID 80742433) is 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1.
What is the InChIKey of 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid?
The InChIKey is LDOPEHBOSJMKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O6S2/c10-9-6(12(15)16)2-8(19-9)20(17,18)11-3-5(4-11)1-7(13)14/h2,5H,1,3-4H2,(H,13,14).
What are the key properties of 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid?
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid has a molecular weight of 340.77 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid is sourced from PubChem (CID 80742433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).