N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide

C28H33NO4S — CID 20720794

IUPACN-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide
SMILESCCCC(=O)Nc1cc(C)c(S(=O)(=O)c2ccc(OCc3ccccc3)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C28H33NO4S/c1-6-10-27(30)29-23-15-20(4)28(21(5)16-23)34(31,32)24-13-14-26(25(17-24)19(2)3)33-18-22-11-8-7-9-12-22/h7-9,11-17,19H,6,10,18H2,1-5H3,(H,29,30)
InChIKeyISLLNKWGXPEHIT-UHFFFAOYSA-N
MW479.64 g/mol
LogP6.58
Rot. Bonds9

About N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide

N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide (PubChem CID 20720794) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide
PubChem CID20720794
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC NameN-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide
SMILESCCCC(=O)Nc1cc(C)c(S(=O)(=O)c2ccc(OCc3ccccc3)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C28H33NO4S/c1-6-10-27(30)29-23-15-20(4)28(21(5)16-23)34(31,32)24-13-14-26(25(17-24)19(2)3)33-18-22-11-8-7-9-12-22/h7-9,11-17,19H,6,10,18H2,1-5H3,(H,29,30)
InChIKeyISLLNKWGXPEHIT-UHFFFAOYSA-N
XLogP6.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
CID 43247067
4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 2072259
(4-phenylmethoxy-3-propan-2-ylphenyl) acetate
CID 19030080
N-[4-[[2-(4-phenylmethoxyanilino)acetyl]amino]phenyl]butanamide
CID 54821938
N-(3-phenylmethoxyphenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 17085964
N-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]butanamide
CID 113000427
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 45373757
N-[3-acetyl-4-[(4-methylphenyl)methoxy]phenyl]butanamide
CID 31472185
N-(2-phenylmethoxyphenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 17093436
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
CID 10030034
N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide
CID 54828090

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide?
The IUPAC name of N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide (CID 20720794) is N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide.
What is the SMILES notation for N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide?
The canonical SMILES for N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide is CCCC(=O)Nc1cc(C)c(S(=O)(=O)c2ccc(OCc3ccccc3)c(C(C)C)c2)c(C)c1.
What is the InChIKey of N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide?
The InChIKey is ISLLNKWGXPEHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-6-10-27(30)29-23-15-20(4)28(21(5)16-23)34(31,32)24-13-14-26(25(17-24)19(2)3)33-18-22-11-8-7-9-12-22/h7-9,11-17,19H,6,10,18H2,1-5H3,(H,29,30).
What are the key properties of N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide?
N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide has a molecular weight of 479.64 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-4-(4-phenylmethoxy-3-propan-2-ylphenyl)sulfonylphenyl]butanamide is sourced from PubChem (CID 20720794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).