[2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate

C26H27F3N2O4S2 — CID 83273440

IUPAC[2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCN(CC)c1ccc(CN(C(=O)c2cccs2)C2CC2)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H27F3N2O4S2/c1-3-30(4-2)21-11-10-18(17-31(20-12-13-20)25(32)24-9-6-14-36-24)23(16-21)35-37(33,34)22-8-5-7-19(15-22)26(27,28)29/h5-11,14-16,20H,3-4,12-13,17H2,1-2H3
InChIKeyJNHGGCLMDKDFFS-UHFFFAOYSA-N
MW552.64 g/mol
LogP6.19
Rot. Bonds10

About [2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate

[2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 83273440) has the molecular formula C26H27F3N2O4S2 and a molecular weight of 552.64 g/mol. Its IUPAC name is [2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID83273440
Molecular FormulaC26H27F3N2O4S2
Molecular Weight552.64 g/mol
Exact Mass552.14
IUPAC Name[2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCN(CC)c1ccc(CN(C(=O)c2cccs2)C2CC2)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H27F3N2O4S2/c1-3-30(4-2)21-11-10-18(17-31(20-12-13-20)25(32)24-9-6-14-36-24)23(16-21)35-37(33,34)22-8-5-7-19(15-22)26(27,28)29/h5-11,14-16,20H,3-4,12-13,17H2,1-2H3
InChIKeyJNHGGCLMDKDFFS-UHFFFAOYSA-N
XLogP6.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 83273440) is [2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate is CCN(CC)c1ccc(CN(C(=O)c2cccs2)C2CC2)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is JNHGGCLMDKDFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4S2/c1-3-30(4-2)21-11-10-18(17-31(20-12-13-20)25(32)24-9-6-14-36-24)23(16-21)35-37(33,34)22-8-5-7-19(15-22)26(27,28)29/h5-11,14-16,20H,3-4,12-13,17H2,1-2H3.
What are the key properties of [2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate?
[2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 552.64 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 83273440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).