4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide

C24H21F5N2O4S — CID 155155590

IUPAC4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide
SMILESCCCN(Cc1ccc(C(=O)NOCc2ccccc2)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H21F5N2O4S/c1-2-12-31(36(33,34)23-21(28)19(26)18(25)20(27)22(23)29)13-15-8-10-17(11-9-15)24(32)30-35-14-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,30,32)
InChIKeyICKILJIZWSUBRO-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.84
Rot. Bonds10

About 4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide

4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide (PubChem CID 155155590) has the molecular formula C24H21F5N2O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is 4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide.

Molecular Properties

Compound Name4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide
PubChem CID155155590
Molecular FormulaC24H21F5N2O4S
Molecular Weight528.50 g/mol
Exact Mass528.11
IUPAC Name4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide
SMILESCCCN(Cc1ccc(C(=O)NOCc2ccccc2)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H21F5N2O4S/c1-2-12-31(36(33,34)23-21(28)19(26)18(25)20(27)22(23)29)13-15-8-10-17(11-9-15)24(32)30-35-14-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,30,32)
InChIKeyICKILJIZWSUBRO-UHFFFAOYSA-N
XLogP4.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide?
The IUPAC name of 4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide (CID 155155590) is 4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide.
What is the SMILES notation for 4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide?
The canonical SMILES for 4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide is CCCN(Cc1ccc(C(=O)NOCc2ccccc2)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide?
The InChIKey is ICKILJIZWSUBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N2O4S/c1-2-12-31(36(33,34)23-21(28)19(26)18(25)20(27)22(23)29)13-15-8-10-17(11-9-15)24(32)30-35-14-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,30,32).
What are the key properties of 4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide?
4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide has a molecular weight of 528.50 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide is sourced from PubChem (CID 155155590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).