N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid

C28H32ClF3N4O6S — CID 18349125

IUPACN-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NS(=O)(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31ClN4O4S.C2HF3O2/c1-26(2,3)30-36(33,34)16-14-31(23-7-5-4-6-8-23)25(32)20-17-21(27)19-24(18-20)35-15-13-29-22-9-11-28-12-10-22;3-2(4,5)1(6)7/h4-12,17-19,30H,13-16H2,1-3H3,(H,28,29);(H,6,7)
InChIKeyJMDRTNJIAHWJLA-UHFFFAOYSA-N
MW645.10 g/mol
LogP5.22
Rot. Bonds11

About N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid

N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18349125) has the molecular formula C28H32ClF3N4O6S and a molecular weight of 645.10 g/mol. Its IUPAC name is N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
PubChem CID18349125
Molecular FormulaC28H32ClF3N4O6S
Molecular Weight645.10 g/mol
Exact Mass644.17
IUPAC NameN-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NS(=O)(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31ClN4O4S.C2HF3O2/c1-26(2,3)30-36(33,34)16-14-31(23-7-5-4-6-8-23)25(32)20-17-21(27)19-24(18-20)35-15-13-29-22-9-11-28-12-10-22;3-2(4,5)1(6)7/h4-12,17-19,30H,13-16H2,1-3H3,(H,28,29);(H,6,7)
InChIKeyJMDRTNJIAHWJLA-UHFFFAOYSA-N
XLogP5.22
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.10
LogP ≤ 55.22
H-Bond Donors ≤ 53
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 N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (CID 18349125) is N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C)NS(=O)(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JMDRTNJIAHWJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4S.C2HF3O2/c1-26(2,3)30-36(33,34)16-14-31(23-7-5-4-6-8-23)25(32)20-17-21(27)19-24(18-20)35-15-13-29-22-9-11-28-12-10-22;3-2(4,5)1(6)7/h4-12,17-19,30H,13-16H2,1-3H3,(H,28,29);(H,6,7).
What are the key properties of N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 645.10 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18349125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).