2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid

C10H11ClN2O6S2 — CID 80735922

IUPAC2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CCC1
InChIInChI=1S/C10H11ClN2O6S2/c11-9-6(13(16)17)4-8(20-9)21(18,19)12-10(2-1-3-10)5-7(14)15/h4,12H,1-3,5H2,(H,14,15)
InChIKeyZIYSDWXHWSTJCU-UHFFFAOYSA-N
MW354.79 g/mol
LogP1.99
Rot. Bonds6

About 2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid

2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid (PubChem CID 80735922) has the molecular formula C10H11ClN2O6S2 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid
PubChem CID80735922
Molecular FormulaC10H11ClN2O6S2
Molecular Weight354.79 g/mol
Exact Mass353.97
IUPAC Name2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CCC1
InChIInChI=1S/C10H11ClN2O6S2/c11-9-6(13(16)17)4-8(20-9)21(18,19)12-10(2-1-3-10)5-7(14)15/h4,12H,1-3,5H2,(H,14,15)
InChIKeyZIYSDWXHWSTJCU-UHFFFAOYSA-N
XLogP1.99
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.99
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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Related Compounds

2-[1-[(2,5-dichlorothiophen-3-yl)sulfonylamino]cyclopentyl]acetic acid
CID 64671577
2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
CID 80742029
2-[1-[(2,4,6-trichlorophenyl)sulfonylamino]cyclobutyl]acetic acid
CID 79844855
(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824052
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-(2,2-dimethylcyclopentyl)-4-nitrothiophene-2-sulfonamide
CID 80741858
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
2-[1-[(3-chlorophenyl)sulfonylamino]cyclobutyl]acetic acid
CID 79845498
N-tert-butyl-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetamide
CID 115356229

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid (CID 80735922) is 2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid is O=C(O)CC1(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CCC1.
What is the InChIKey of 2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid?
The InChIKey is ZIYSDWXHWSTJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O6S2/c11-9-6(13(16)17)4-8(20-9)21(18,19)12-10(2-1-3-10)5-7(14)15/h4,12H,1-3,5H2,(H,14,15).
What are the key properties of 2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid?
2-[1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]cyclobutyl]acetic acid has a molecular weight of 354.79 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 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)sulfonylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 80735922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).