N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline

C14H18F3N3O5S — CID 18590739

IUPACN-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCCCN1CCOCC1
InChIInChI=1S/C14H18F3N3O5S/c15-14(16,17)26(23,24)11-2-3-12(13(10-11)20(21)22)18-4-1-5-19-6-8-25-9-7-19/h2-3,10,18H,1,4-9H2
InChIKeyKMUSKKRMESORHK-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.02
Rot. Bonds7

About N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline

N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline (PubChem CID 18590739) has the molecular formula C14H18F3N3O5S and a molecular weight of 397.38 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline
PubChem CID18590739
Molecular FormulaC14H18F3N3O5S
Molecular Weight397.38 g/mol
Exact Mass397.09
IUPAC NameN-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCCCN1CCOCC1
InChIInChI=1S/C14H18F3N3O5S/c15-14(16,17)26(23,24)11-2-3-12(13(10-11)20(21)22)18-4-1-5-19-6-8-25-9-7-19/h2-3,10,18H,1,4-9H2
InChIKeyKMUSKKRMESORHK-UHFFFAOYSA-N
XLogP2.02
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline (CID 18590739) is N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is KMUSKKRMESORHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O5S/c15-14(16,17)26(23,24)11-2-3-12(13(10-11)20(21)22)18-4-1-5-19-6-8-25-9-7-19/h2-3,10,18H,1,4-9H2.
What are the key properties of N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline?
N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 397.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 18590739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).