N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

C22H31N3O4S — CID 133162969

IUPACN-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C22H31N3O4S/c1-5-21(29-20-14-12-19(13-15-20)25(3)30(4,27)28)22(26)23-16-9-17-24(2)18-10-7-6-8-11-18/h6-8,10-15,21H,5,9,16-17H2,1-4H3,(H,23,26)
InChIKeyXSOPBXUKJJCVTK-UHFFFAOYSA-N
MW433.57 g/mol
LogP2.88
Rot. Bonds11

About N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 133162969) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID133162969
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC NameN-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C22H31N3O4S/c1-5-21(29-20-14-12-19(13-15-20)25(3)30(4,27)28)22(26)23-16-9-17-24(2)18-10-7-6-8-11-18/h6-8,10-15,21H,5,9,16-17H2,1-4H3,(H,23,26)
InChIKeyXSOPBXUKJJCVTK-UHFFFAOYSA-N
XLogP2.88
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
N-[3-(N-methylanilino)propyl]-2-(3-methylphenoxy)butanamide
CID 132652146
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568
N-[3-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133187198
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide
CID 100641683
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032
(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100651688
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 133160616
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210819
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(pyridin-4-ylmethyl)butanamide
CID 133210687
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide
CID 133185613

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 133162969) is N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The InChIKey is XSOPBXUKJJCVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-5-21(29-20-14-12-19(13-15-20)25(3)30(4,27)28)22(26)23-16-9-17-24(2)18-10-7-6-8-11-18/h6-8,10-15,21H,5,9,16-17H2,1-4H3,(H,23,26).
What are the key properties of N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 433.57 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 133162969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).