3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate

C11H14F3NO5S2 — CID 10992051

IUPAC3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)NCCCOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO5S2/c1-9-3-5-10(6-4-9)21(16,17)15-7-2-8-20-22(18,19)11(12,13)14/h3-6,15H,2,7-8H2,1H3
InChIKeyNKTACSDQTQLXCD-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.53
Rot. Bonds7

About 3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate

3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate (PubChem CID 10992051) has the molecular formula C11H14F3NO5S2 and a molecular weight of 361.36 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate
PubChem CID10992051
Molecular FormulaC11H14F3NO5S2
Molecular Weight361.36 g/mol
Exact Mass361.03
IUPAC Name3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)NCCCOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO5S2/c1-9-3-5-10(6-4-9)21(16,17)15-7-2-8-20-22(18,19)11(12,13)14/h3-6,15H,2,7-8H2,1H3
InChIKeyNKTACSDQTQLXCD-UHFFFAOYSA-N
XLogP1.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 138979627
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
2-[(4-methylphenyl)sulfonylamino]ethyl sulfamate
CID 101414812
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-[3-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253
4-methyl-N-(5-methylhex-5-enyl)benzenesulfonamide
CID 100928656
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate (CID 10992051) is 3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate is Cc1ccc(S(=O)(=O)NCCCOS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate?
The InChIKey is NKTACSDQTQLXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO5S2/c1-9-3-5-10(6-4-9)21(16,17)15-7-2-8-20-22(18,19)11(12,13)14/h3-6,15H,2,7-8H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate?
3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate has a molecular weight of 361.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate is sourced from PubChem (CID 10992051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).