2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol

C12H15ClN2O5S — CID 115744905

IUPAC2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCC(CCO)C1
InChIInChI=1S/C12H15ClN2O5S/c13-10-1-2-12(11(7-10)15(17)18)21(19,20)14-5-3-9(8-14)4-6-16/h1-2,7,9,16H,3-6,8H2
InChIKeyLWCKDQLINNQQMG-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.64
Rot. Bonds5

About 2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol

2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol (PubChem CID 115744905) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
PubChem CID115744905
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCC(CCO)C1
InChIInChI=1S/C12H15ClN2O5S/c13-10-1-2-12(11(7-10)15(17)18)21(19,20)14-5-3-9(8-14)4-6-16/h1-2,7,9,16H,3-6,8H2
InChIKeyLWCKDQLINNQQMG-UHFFFAOYSA-N
XLogP1.64
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.64
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

2-[1-(2-amino-4-chlorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796780
2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114799320
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963067
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069
(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 95305756
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 62358135
2-[1-(2-amino-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanol
CID 107211960
2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114798336
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980088

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol (CID 115744905) is 2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCC(CCO)C1.
What is the InChIKey of 2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The InChIKey is LWCKDQLINNQQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c13-10-1-2-12(11(7-10)15(17)18)21(19,20)14-5-3-9(8-14)4-6-16/h1-2,7,9,16H,3-6,8H2.
What are the key properties of 2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol has a molecular weight of 334.78 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 115744905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).