[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine

C12H17N3O5S — CID 114398346

IUPAC[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine
SMILESCc1ccc(S(=O)(=O)N2CCOC(CN)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-9-2-3-11(6-12(9)15(16)17)21(18,19)14-4-5-20-10(7-13)8-14/h2-3,6,10H,4-5,7-8,13H2,1H3
InChIKeyMJOJDEXJKYIKMW-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.25
Rot. Bonds4

About [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine

[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine (PubChem CID 114398346) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine.

Molecular Properties

Compound Name[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine
PubChem CID114398346
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine
SMILESCc1ccc(S(=O)(=O)N2CCOC(CN)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-9-2-3-11(6-12(9)15(16)17)21(18,19)14-4-5-20-10(7-13)8-14/h2-3,6,10H,4-5,7-8,13H2,1H3
InChIKeyMJOJDEXJKYIKMW-UHFFFAOYSA-N
XLogP0.25
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.25
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'}

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Related Compounds

[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81208390
[(2R)-4-(3-methylphenyl)sulfonylmorpholin-2-yl]methanamine
CID 42252952
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633
[(2R)-4-(4-chlorophenyl)sulfonylmorpholin-2-yl]methanamine
CID 42252815
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
[4-(3-chloro-4-methoxyphenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398495
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
[4-(5-fluoro-2-methylphenyl)sulfonylmorpholin-2-yl]methanamine
CID 61339337
[4-(3,5-dichlorophenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398478
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146105

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine?
The IUPAC name of [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine (CID 114398346) is [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine.
What is the SMILES notation for [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine?
The canonical SMILES for [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine is Cc1ccc(S(=O)(=O)N2CCOC(CN)C2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine?
The InChIKey is MJOJDEXJKYIKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-9-2-3-11(6-12(9)15(16)17)21(18,19)14-4-5-20-10(7-13)8-14/h2-3,6,10H,4-5,7-8,13H2,1H3.
What are the key properties of [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine?
[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine has a molecular weight of 315.35 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine is sourced from PubChem (CID 114398346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).