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

C22H30N2O4S — CID 100641683

IUPAC(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1cccc(C)c1
InChIInChI=1S/C22H30N2O4S/c1-5-21(22(25)23-15-7-10-18-9-6-8-17(2)16-18)28-20-13-11-19(12-14-20)24(3)29(4,26)27/h6,8-9,11-14,16,21H,5,7,10,15H2,1-4H3,(H,23,25)/t21-/m0/s1
InChIKeyINJUMQPEHQSCNU-NRFANRHFSA-N
MW418.56 g/mol
LogP3.30
Rot. Bonds10

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

(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide (PubChem CID 100641683) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide
PubChem CID100641683
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1cccc(C)c1
InChIInChI=1S/C22H30N2O4S/c1-5-21(22(25)23-15-7-10-18-9-6-8-17(2)16-18)28-20-13-11-19(12-14-20)24(3)29(4,26)27/h6,8-9,11-14,16,21H,5,7,10,15H2,1-4H3,(H,23,25)/t21-/m0/s1
InChIKeyINJUMQPEHQSCNU-NRFANRHFSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133187198
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
N-[3-(3-methylphenyl)propyl]-2-naphthalen-2-yloxybutanamide
CID 46764115
2-(3,5-dimethylphenoxy)-N-[3-(3-methylphenyl)propyl]butanamide
CID 132652025
N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162969
(2R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100558238
(2S)-2-(2,5-dimethylphenoxy)-N-[3-(3-methylphenyl)propyl]butanamide
CID 92673118
(2S)-2-(3-methylphenoxy)-N-[3-(4-methylphenyl)propyl]butanamide
CID 92681450
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(4-propylphenoxy)ethyl]butanamide
CID 133185613
(2S)-N-[(2,5-diethylphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100528695
2-(4-methoxyphenoxy)-N-[3-(3-methoxyphenyl)propyl]butanamide
CID 132653897
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125052862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide?
The IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide (CID 100641683) is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide.
What is the SMILES notation for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide?
The canonical SMILES for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide is CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1cccc(C)c1.
What is the InChIKey of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide?
The InChIKey is INJUMQPEHQSCNU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-5-21(22(25)23-15-7-10-18-9-6-8-17(2)16-18)28-20-13-11-19(12-14-20)24(3)29(4,26)27/h6,8-9,11-14,16,21H,5,7,10,15H2,1-4H3,(H,23,25)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide?
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide has a molecular weight of 418.56 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide is sourced from PubChem (CID 100641683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).