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

C11H14ClN3O4S — CID 62061632

IUPAC[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESNCC1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H14ClN3O4S/c12-10-2-1-9(5-11(10)15(16)17)20(18,19)14-4-3-8(6-13)7-14/h1-2,5,8H,3-4,6-7,13H2
InChIKeyISVIFQZTSZBMAE-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.22
Rot. Bonds4

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

[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 62061632) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is [1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID62061632
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESNCC1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H14ClN3O4S/c12-10-2-1-9(5-11(10)15(16)17)20(18,19)14-4-3-8(6-13)7-14/h1-2,5,8H,3-4,6-7,13H2
InChIKeyISVIFQZTSZBMAE-UHFFFAOYSA-N
XLogP1.22
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.22
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

1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114678258
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971920
[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971921
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833
5-(4-chloro-3-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210657
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
CID 64599394
2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114798336

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine (CID 62061632) is [1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine is NCC1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of [1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is ISVIFQZTSZBMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c12-10-2-1-9(5-11(10)15(16)17)20(18,19)14-4-3-8(6-13)7-14/h1-2,5,8H,3-4,6-7,13H2.
What are the key properties of [1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine?
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 319.77 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 62061632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).