N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide

C27H23F3N4O5S — CID 176879083

IUPACN-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide
SMILESCC(Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1C(F)(F)F)c1cccc(Oc2cncnc2)c1
InChIInChI=1S/C27H23F3N4O5S/c1-17(19-3-2-4-21(11-19)39-22-14-32-16-33-15-22)38-25-10-7-20(12-24(25)27(28,29)30)26(35)34-40(36,37)23-8-5-18(13-31)6-9-23/h2-12,14-17H,13,31H2,1H3,(H,34,35)
InChIKeyXABBJTQRMYHJBZ-UHFFFAOYSA-N
MW572.57 g/mol
LogP5.01
Rot. Bonds9

About N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide

N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide (PubChem CID 176879083) has the molecular formula C27H23F3N4O5S and a molecular weight of 572.57 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide
PubChem CID176879083
Molecular FormulaC27H23F3N4O5S
Molecular Weight572.57 g/mol
Exact Mass572.13
IUPAC NameN-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide
SMILESCC(Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1C(F)(F)F)c1cccc(Oc2cncnc2)c1
InChIInChI=1S/C27H23F3N4O5S/c1-17(19-3-2-4-21(11-19)39-22-14-32-16-33-15-22)38-25-10-7-20(12-24(25)27(28,29)30)26(35)34-40(36,37)23-8-5-18(13-31)6-9-23/h2-12,14-17H,13,31H2,1H3,(H,34,35)
InChIKeyXABBJTQRMYHJBZ-UHFFFAOYSA-N
XLogP5.01
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide (CID 176879083) is N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide is CC(Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1C(F)(F)F)c1cccc(Oc2cncnc2)c1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide?
The InChIKey is XABBJTQRMYHJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O5S/c1-17(19-3-2-4-21(11-19)39-22-14-32-16-33-15-22)38-25-10-7-20(12-24(25)27(28,29)30)26(35)34-40(36,37)23-8-5-18(13-31)6-9-23/h2-12,14-17H,13,31H2,1H3,(H,34,35).
What are the key properties of N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide?
N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide has a molecular weight of 572.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyrimidin-5-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176879083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).