(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide

C16H23NO4S — CID 95175449

IUPAC(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide
SMILESCC[C@H](C)C(=O)Nc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1
InChIInChI=1S/C16H23NO4S/c1-3-12(2)16(18)17-13-6-8-15(9-7-13)22(19,20)11-14-5-4-10-21-14/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,17,18)/t12-,14+/m0/s1
InChIKeyCPTZYZHWCRDMND-GXTWGEPZSA-N
MW325.43 g/mol
LogP2.62
Rot. Bonds6

About (2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide

(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide (PubChem CID 95175449) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide
PubChem CID95175449
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide
SMILESCC[C@H](C)C(=O)Nc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1
InChIInChI=1S/C16H23NO4S/c1-3-12(2)16(18)17-13-6-8-15(9-7-13)22(19,20)11-14-5-4-10-21-14/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,17,18)/t12-,14+/m0/s1
InChIKeyCPTZYZHWCRDMND-GXTWGEPZSA-N
XLogP2.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoro-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetamide
CID 146090869
3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid
CID 122079855
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
N-[4-(butan-2-ylsulfamoyl)phenyl]oxolane-2-carboxamide
CID 3155135
(2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 119039462
2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43440399
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-2-methylbutanamide
CID 17256766
2-methyl-3-(methylamino)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanamide;hydrochloride
CID 119701973
2-methyl-3-(methylamino)-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 119712739
(2R)-2-[4-[[(2R)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 8007340
(2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 8007336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide?
The IUPAC name of (2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide (CID 95175449) is (2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide?
The canonical SMILES for (2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide is CC[C@H](C)C(=O)Nc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1.
What is the InChIKey of (2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide?
The InChIKey is CPTZYZHWCRDMND-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-12(2)16(18)17-13-6-8-15(9-7-13)22(19,20)11-14-5-4-10-21-14/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,17,18)/t12-,14+/m0/s1.
What are the key properties of (2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide?
(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide has a molecular weight of 325.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide is sourced from PubChem (CID 95175449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).