3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide

C27H49N3O3S — CID 57359895

IUPAC3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCCCCCCCCCCCCCC(N)CCc1c(N2CCOCC2)ccc(S(N)(=O)=O)c1C
InChIInChI=1S/C27H49N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-24(28)15-16-25-23(2)27(34(29,31)32)18-17-26(25)30-19-21-33-22-20-30/h17-18,24H,3-16,19-22,28H2,1-2H3,(H2,29,31,32)
InChIKeyHZWSNWRBXYZBCT-UHFFFAOYSA-N
MW495.77 g/mol
LogP5.44
Rot. Bonds17

About 3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide

3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide (PubChem CID 57359895) has the molecular formula C27H49N3O3S and a molecular weight of 495.77 g/mol. Its IUPAC name is 3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide
PubChem CID57359895
Molecular FormulaC27H49N3O3S
Molecular Weight495.77 g/mol
Exact Mass495.35
IUPAC Name3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCCCCCCCCCCCCCC(N)CCc1c(N2CCOCC2)ccc(S(N)(=O)=O)c1C
InChIInChI=1S/C27H49N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-24(28)15-16-25-23(2)27(34(29,31)32)18-17-26(25)30-19-21-33-22-20-30/h17-18,24H,3-16,19-22,28H2,1-2H3,(H2,29,31,32)
InChIKeyHZWSNWRBXYZBCT-UHFFFAOYSA-N
XLogP5.44
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.77
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of 3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide (CID 57359895) is 3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide is CCCCCCCCCCCCCC(N)CCc1c(N2CCOCC2)ccc(S(N)(=O)=O)c1C.
What is the InChIKey of 3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide?
The InChIKey is HZWSNWRBXYZBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-24(28)15-16-25-23(2)27(34(29,31)32)18-17-26(25)30-19-21-33-22-20-30/h17-18,24H,3-16,19-22,28H2,1-2H3,(H2,29,31,32).
What are the key properties of 3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide?
3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide has a molecular weight of 495.77 g/mol, XLogP of 5.44, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 57359895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).