1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine

C12H16ClN3O4S — CID 119977694

IUPAC1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN3O4S/c1-14-7-9-5-6-15(8-9)21(19,20)12-10(13)3-2-4-11(12)16(17)18/h2-4,9,14H,5-8H2,1H3
InChIKeyCWMFQNPVOTWXIZ-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.48
Rot. Bonds5

About 1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine

1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 119977694) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
PubChem CID119977694
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN3O4S/c1-14-7-9-5-6-15(8-9)21(19,20)12-10(13)3-2-4-11(12)16(17)18/h2-4,9,14H,5-8H2,1H3
InChIKeyCWMFQNPVOTWXIZ-UHFFFAOYSA-N
XLogP1.48
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.48
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

N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990460
1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714737
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
1-[1-(2-bromo-6-chlorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 120999029
1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982023
1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835
1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 47952659
1-[1-(2-chloro-6-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 120709783
1-[1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263968
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 115752373
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine (CID 119977694) is 1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is CWMFQNPVOTWXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-14-7-9-5-6-15(8-9)21(19,20)12-10(13)3-2-4-11(12)16(17)18/h2-4,9,14H,5-8H2,1H3.
What are the key properties of 1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 333.80 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 119977694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).