4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide

C19H23N3O5S — CID 100769036

IUPAC4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H23N3O5S/c1-4-17(19(24)21-14-7-5-13(6-8-14)18(20)23)27-16-11-9-15(10-12-16)22(2)28(3,25)26/h5-12,17H,4H2,1-3H3,(H2,20,23)(H,21,24)/t17-/m0/s1
InChIKeyKJZKLQTZPHYFDL-KRWDZBQOSA-N
MW405.48 g/mol
LogP1.98
Rot. Bonds8

About 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide

4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide (PubChem CID 100769036) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide
PubChem CID100769036
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H23N3O5S/c1-4-17(19(24)21-14-7-5-13(6-8-14)18(20)23)27-16-11-9-15(10-12-16)22(2)28(3,25)26/h5-12,17H,4H2,1-3H3,(H2,20,23)(H,21,24)/t17-/m0/s1
InChIKeyKJZKLQTZPHYFDL-KRWDZBQOSA-N
XLogP1.98
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzoate
CID 100764730
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
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-prop-2-enoxyphenyl)butanamide
CID 100720771
(2R)-N-(4-bromo-3-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100643823
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100545596
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100766309
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide
CID 133186860
2-(4-ethylphenoxy)-N-[3-[methyl(methylsulfonyl)amino]phenyl]butanamide
CID 132659215
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide (CID 100769036) is 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide is CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide?
The InChIKey is KJZKLQTZPHYFDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-4-17(19(24)21-14-7-5-13(6-8-14)18(20)23)27-16-11-9-15(10-12-16)22(2)28(3,25)26/h5-12,17H,4H2,1-3H3,(H2,20,23)(H,21,24)/t17-/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide?
4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide has a molecular weight of 405.48 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide is sourced from PubChem (CID 100769036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).