N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide

C28H24F3N3O5S — CID 176878970

IUPACN-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide
SMILESCC(Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1C(F)(F)F)c1cccc(Oc2ccccn2)c1
InChIInChI=1S/C28H24F3N3O5S/c1-18(20-5-4-6-22(15-20)39-26-7-2-3-14-33-26)38-25-13-10-21(16-24(25)28(29,30)31)27(35)34-40(36,37)23-11-8-19(17-32)9-12-23/h2-16,18H,17,32H2,1H3,(H,34,35)
InChIKeyHALBRQLHGGEHFD-UHFFFAOYSA-N
MW571.58 g/mol
LogP5.61
Rot. Bonds9

About N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide

N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide (PubChem CID 176878970) has the molecular formula C28H24F3N3O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide
PubChem CID176878970
Molecular FormulaC28H24F3N3O5S
Molecular Weight571.58 g/mol
Exact Mass571.14
IUPAC NameN-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide
SMILESCC(Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1C(F)(F)F)c1cccc(Oc2ccccn2)c1
InChIInChI=1S/C28H24F3N3O5S/c1-18(20-5-4-6-22(15-20)39-26-7-2-3-14-33-26)38-25-13-10-21(16-24(25)28(29,30)31)27(35)34-40(36,37)23-11-8-19(17-32)9-12-23/h2-16,18H,17,32H2,1H3,(H,34,35)
InChIKeyHALBRQLHGGEHFD-UHFFFAOYSA-N
XLogP5.61
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-[(4-ethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 44426362
4-(4-chlorophenoxy)-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide
CID 71582575
4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-(methylsulfonyl)benzamide
CID 71612390
N-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]sulfonyl-2-methylbenzamide
CID 44282297
N-hydroxy-2-(4''-methoxy-N-(pyridin-3-ylmethyl)biphenyl-4-ylsulfonamido)-3-methylbenzamide
CID 44309531
4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide
CID 135187862
4-(adamantan-1-ylmethoxy)-3-(2-methoxypyridin-3-yl)-N-(methylsulfonyl)benzamide
CID 86702846
US11020381, Example 53
CID 137525536
US11020381, Example 26
CID 137525620
US11020381, Example 173
CID 137525621
US11020381, Example 135
CID 137525656
US11020381, Example 35
CID 137525666

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide (CID 176878970) is N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide is CC(Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1C(F)(F)F)c1cccc(Oc2ccccn2)c1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide?
The InChIKey is HALBRQLHGGEHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5S/c1-18(20-5-4-6-22(15-20)39-26-7-2-3-14-33-26)38-25-13-10-21(16-24(25)28(29,30)31)27(35)34-40(36,37)23-11-8-19(17-32)9-12-23/h2-16,18H,17,32H2,1H3,(H,34,35).
What are the key properties of N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide?
N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide has a molecular weight of 571.58 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]sulfonyl-4-[1-(3-pyridin-2-yloxyphenyl)ethoxy]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176878970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).