1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride

C11H15Cl2N3O4S — CID 119963067

IUPAC1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C11H14ClN3O4S.ClH/c1-13-9-4-5-14(7-9)20(18,19)11-3-2-8(12)6-10(11)15(16)17;/h2-3,6,9,13H,4-5,7H2,1H3;1H
InChIKeyHUQZWDXHSILXFO-UHFFFAOYSA-N
MW356.23 g/mol
LogP1.65
Rot. Bonds4

About 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride

1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride (PubChem CID 119963067) has the molecular formula C11H15Cl2N3O4S and a molecular weight of 356.23 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
PubChem CID119963067
Molecular FormulaC11H15Cl2N3O4S
Molecular Weight356.23 g/mol
Exact Mass355.02
IUPAC Name1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C11H14ClN3O4S.ClH/c1-13-9-4-5-14(7-9)20(18,19)11-3-2-8(12)6-10(11)15(16)17;/h2-3,6,9,13H,4-5,7H2,1H3;1H
InChIKeyHUQZWDXHSILXFO-UHFFFAOYSA-N
XLogP1.65
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 51.65
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-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980088
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963060
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980200
2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744905
(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 95305756
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942
1-(2-chloro-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714937

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride (CID 119963067) is 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride is CNC1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
The InChIKey is HUQZWDXHSILXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S.ClH/c1-13-9-4-5-14(7-9)20(18,19)11-3-2-8(12)6-10(11)15(16)17;/h2-3,6,9,13H,4-5,7H2,1H3;1H.
What are the key properties of 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride has a molecular weight of 356.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119963067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).