2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C24H31NO5S — CID 86668756

IUPAC2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCc1cc(-c2ccccc2)ccc1CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C24H31NO5S/c1-18-17-21(20-9-5-4-6-10-20)13-12-19(18)14-15-24(2,31(3,27)28)23(26)25-30-22-11-7-8-16-29-22/h4-6,9-10,12-13,17,22H,7-8,11,14-16H2,1-3H3,(H,25,26)
InChIKeySIDCSLJMPXKVHY-UHFFFAOYSA-N
MW445.58 g/mol
LogP3.97
Rot. Bonds8

About 2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 86668756) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID86668756
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCc1cc(-c2ccccc2)ccc1CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C24H31NO5S/c1-18-17-21(20-9-5-4-6-10-20)13-12-19(18)14-15-24(2,31(3,27)28)23(26)25-30-22-11-7-8-16-29-22/h4-6,9-10,12-13,17,22H,7-8,11,14-16H2,1-3H3,(H,25,26)
InChIKeySIDCSLJMPXKVHY-UHFFFAOYSA-N
XLogP3.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 159202515
4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 158962085
2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 134362419
(2R)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-4-[2-oxo-4-(2-phenylethyl)-1-pyridinyl]butanamide
CID 86671911
N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
CID 175833618
(2R)-4-(3,5-difluoro-2-oxo-4-phenyl-1-pyridinyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 88880218
4-(2-chlorophenyl)-2,2-dimethyl-N-(oxan-2-yloxy)butanamide
CID 150816823
4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 123202291
(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217681
(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86710230
(2R)-4-[4-[2-fluoro-3-methyl-4-(oxan-2-yloxy)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671926
N-(oxan-2-yloxy)-2-[(4-phenylphenyl)methylsulfonyl]benzamide
CID 10182459

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of 2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 86668756) is 2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for 2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for 2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is Cc1cc(-c2ccccc2)ccc1CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of 2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is SIDCSLJMPXKVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-18-17-21(20-9-5-4-6-10-20)13-12-19(18)14-15-24(2,31(3,27)28)23(26)25-30-22-11-7-8-16-29-22/h4-6,9-10,12-13,17,22H,7-8,11,14-16H2,1-3H3,(H,25,26).
What are the key properties of 2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 445.58 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 86668756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).