(2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

C21H28N2O4S — CID 100733604

IUPAC(2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C21H28N2O4S/c1-5-20(21(24)23(6-2)16-17-10-8-7-9-11-17)27-19-14-12-18(13-15-19)22(3)28(4,25)26/h7-15,20H,5-6,16H2,1-4H3/t20-/m0/s1
InChIKeyRFKBWLZQXYYECV-FQEVSTJZSA-N
MW404.53 g/mol
LogP3.29
Rot. Bonds9

About (2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

(2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 100733604) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID100733604
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C21H28N2O4S/c1-5-20(21(24)23(6-2)16-17-10-8-7-9-11-17)27-19-14-12-18(13-15-19)22(3)28(4,25)26/h7-15,20H,5-6,16H2,1-4H3/t20-/m0/s1
InChIKeyRFKBWLZQXYYECV-FQEVSTJZSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133228152
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133219255
N,N-dibenzyl-4-[methyl(methylsulfonyl)amino]benzamide
CID 1312535
N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162969
N,N-dibenzyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133202268
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(3-methylphenyl)propyl]butanamide
CID 100641683
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
N-(4-ethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133160487
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-naphthalen-1-ylbutanamide
CID 100641347
N-[3-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133187198

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of (2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 100733604) is (2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for (2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for (2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(CC)Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The InChIKey is RFKBWLZQXYYECV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-20(21(24)23(6-2)16-17-10-8-7-9-11-17)27-19-14-12-18(13-15-19)22(3)28(4,25)26/h7-15,20H,5-6,16H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
(2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 404.53 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 100733604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).