2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide

C25H28N2O4S — CID 142086544

IUPAC2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
SMILESCCCC(Oc1cccc(NC)c1)C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S/c1-4-8-23(31-21-10-7-9-20(17-21)26-2)25(28)27-19-15-13-18(14-16-19)22-11-5-6-12-24(22)32(3,29)30/h5-7,9-17,23,26H,4,8H2,1-3H3,(H,27,28)
InChIKeyNGCUBFBYMJLFCP-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.99
Rot. Bonds9

About 2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide

2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide (PubChem CID 142086544) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide.

Molecular Properties

Compound Name2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
PubChem CID142086544
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
SMILESCCCC(Oc1cccc(NC)c1)C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S/c1-4-8-23(31-21-10-7-9-20(17-21)26-2)25(28)27-19-15-13-18(14-16-19)22-11-5-6-12-24(22)32(3,29)30/h5-7,9-17,23,26H,4,8H2,1-3H3,(H,27,28)
InChIKeyNGCUBFBYMJLFCP-UHFFFAOYSA-N
XLogP4.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid
CID 22323135
N-[4-(2-methylsulfonylphenyl)phenyl]-2-(phenylcarbamoylamino)hexanamide
CID 10184271
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
2-phenoxy-N-phenylhexanamide
CID 70624716
(2R)-2-methoxy-N-phenylpentanamide
CID 70193042
2-(3-methylsulfonylphenoxy)pentanehydrazide
CID 83048030
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
N-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]-2-phenoxybutanamide
CID 132672040
2-(4-phenylphenoxy)-N-(3-propoxyphenyl)butanamide
CID 17096805
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
The IUPAC name of 2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide (CID 142086544) is 2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide.
What is the SMILES notation for 2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
The canonical SMILES for 2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide is CCCC(Oc1cccc(NC)c1)C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of 2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
The InChIKey is NGCUBFBYMJLFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-4-8-23(31-21-10-7-9-20(17-21)26-2)25(28)27-19-15-13-18(14-16-19)22-11-5-6-12-24(22)32(3,29)30/h5-7,9-17,23,26H,4,8H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide has a molecular weight of 452.58 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide is sourced from PubChem (CID 142086544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).