4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide

C14H20F3N3O5S2 — CID 67227213

IUPAC4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCCN2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O5S2/c15-14(16,17)26(21,22)13-10-11(27(18,23)24)2-3-12(13)19-4-1-5-20-6-8-25-9-7-20/h2-3,10,19H,1,4-9H2,(H2,18,23,24)
InChIKeyFKGZZTKVBQJMBN-UHFFFAOYSA-N
MW431.46 g/mol
LogP0.76
Rot. Bonds7

About 4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 67227213) has the molecular formula C14H20F3N3O5S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID67227213
Molecular FormulaC14H20F3N3O5S2
Molecular Weight431.46 g/mol
Exact Mass431.08
IUPAC Name4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCCN2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O5S2/c15-14(16,17)26(21,22)13-10-11(27(18,23)24)2-3-12(13)19-4-1-5-20-6-8-25-9-7-20/h2-3,10,19H,1,4-9H2,(H2,18,23,24)
InChIKeyFKGZZTKVBQJMBN-UHFFFAOYSA-N
XLogP0.76
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 67227213) is 4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is FKGZZTKVBQJMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O5S2/c15-14(16,17)26(21,22)13-10-11(27(18,23)24)2-3-12(13)19-4-1-5-20-6-8-25-9-7-20/h2-3,10,19H,1,4-9H2,(H2,18,23,24).
What are the key properties of 4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 431.46 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 67227213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).