(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide

C20H34N2O4S — CID 100544397

IUPAC(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C20H34N2O4S/c1-9-17(18(23)21-20(5,6)14-19(2,3)4)26-16-12-10-15(11-13-16)22(7)27(8,24)25/h10-13,17H,9,14H2,1-8H3,(H,21,23)/t17-/m0/s1
InChIKeySWSPWUHVBVHNMF-KRWDZBQOSA-N
MW398.57 g/mol
LogP3.57
Rot. Bonds8

About (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide

(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide (PubChem CID 100544397) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
PubChem CID100544397
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C20H34N2O4S/c1-9-17(18(23)21-20(5,6)14-19(2,3)4)26-16-12-10-15(11-13-16)22(7)27(8,24)25/h10-13,17H,9,14H2,1-8H3,(H,21,23)/t17-/m0/s1
InChIKeySWSPWUHVBVHNMF-KRWDZBQOSA-N
XLogP3.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 100544387
2-(4-methoxyphenoxy)-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 133164242
(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100651688
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032
N-cyclooctyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133231105
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996
N-(4-ethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133160487
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide
CID 100600808
4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide
CID 100769036
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide?
The IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide (CID 100544397) is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide.
What is the SMILES notation for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide?
The canonical SMILES for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide is CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide?
The InChIKey is SWSPWUHVBVHNMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-9-17(18(23)21-20(5,6)14-19(2,3)4)26-16-12-10-15(11-13-16)22(7)27(8,24)25/h10-13,17H,9,14H2,1-8H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide?
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide has a molecular weight of 398.57 g/mol, XLogP of 3.57, 8 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-(2,4,4-trimethylpentan-2-yl)butanamide is sourced from PubChem (CID 100544397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).