[1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C13H20ClN3O5S — CID 120777777

IUPAC[1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOc1cc(S(=O)(=O)N2CCC(C)(CN)C2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-13(8-14)5-6-15(9-13)22(19,20)10-3-4-11(16(17)18)12(7-10)21-2;/h3-4,7H,5-6,8-9,14H2,1-2H3;1H
InChIKeyNVQWKWIAYVMLRD-UHFFFAOYSA-N
MW365.84 g/mol
LogP1.38
Rot. Bonds5

About [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777777) has the molecular formula C13H20ClN3O5S and a molecular weight of 365.84 g/mol. Its IUPAC name is [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777777
Molecular FormulaC13H20ClN3O5S
Molecular Weight365.84 g/mol
Exact Mass365.08
IUPAC Name[1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOc1cc(S(=O)(=O)N2CCC(C)(CN)C2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-13(8-14)5-6-15(9-13)22(19,20)10-3-4-11(16(17)18)12(7-10)21-2;/h3-4,7H,5-6,8-9,14H2,1-2H3;1H
InChIKeyNVQWKWIAYVMLRD-UHFFFAOYSA-N
XLogP1.38
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777804
[1-(2,6-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777089
[3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778285
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
[1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777963
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
[1-(4-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778219
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
(2R)-2-ethynyl-6-(3-methoxy-4-nitrophenyl)sulfonyl-6-azaspiro[2.5]octane
CID 175758478

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777777) is [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is COc1cc(S(=O)(=O)N2CCC(C)(CN)C2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is NVQWKWIAYVMLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S.ClH/c1-13(8-14)5-6-15(9-13)22(19,20)10-3-4-11(16(17)18)12(7-10)21-2;/h3-4,7H,5-6,8-9,14H2,1-2H3;1H.
What are the key properties of [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 365.84 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).