1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine

C13H18ClN3O4S — CID 119977464

IUPAC1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18ClN3O4S/c1-9-12(14)5-11(6-13(9)17(18)19)22(20,21)16-4-3-10(8-16)7-15-2/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyAXWUSNOIGRFURT-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.79
Rot. Bonds5

About 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine

1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 119977464) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
PubChem CID119977464
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC Name1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18ClN3O4S/c1-9-12(14)5-11(6-13(9)17(18)19)22(20,21)16-4-3-10(8-16)7-15-2/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyAXWUSNOIGRFURT-UHFFFAOYSA-N
XLogP1.79
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.79
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-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942
(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate
CID 119977576
1-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263959
2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727360
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 120582971
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
1-[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264275
1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977694
1-[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977516
1-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264060
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine (CID 119977464) is 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is AXWUSNOIGRFURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S/c1-9-12(14)5-11(6-13(9)17(18)19)22(20,21)16-4-3-10(8-16)7-15-2/h5-6,10,15H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 347.82 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 119977464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).