3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide

C22H28N2O4S — CID 55687715

IUPAC3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17(2)15-21(25)23-19-10-12-20(13-11-19)24-22(26)16-29(27,28)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyFKSCUXIJUBZASU-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.66
Rot. Bonds10

About 3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide

3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide (PubChem CID 55687715) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide
PubChem CID55687715
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17(2)15-21(25)23-19-10-12-20(13-11-19)24-22(26)16-29(27,28)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyFKSCUXIJUBZASU-UHFFFAOYSA-N
XLogP3.66
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-phenylpropylsulfonyl)-N-(4-propan-2-ylphenyl)acetamide
CID 39716958
2-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]acetamide
CID 55687459
N-(3,4-difluorophenyl)-2-(3-phenylpropylsulfonyl)acetamide
CID 38955056
2-(3-phenylpropylsulfonyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 38953804
3-methyl-N-[4-[[2-[4-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]butanamide
CID 54839278
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
N-[4-(benzylcarbamoylamino)phenyl]-3-methylbutanamide
CID 32537851
3-methyl-N-[5-(3-phenylpropylamino)-2-pyridinyl]butanamide
CID 113029802
N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide
CID 60621019
3-methyl-N-(4-phenyldiazenylphenyl)butanamide
CID 4650351
N-(4-ethylphenyl)-2-(3-hydroxypropylsulfonyl)acetamide
CID 82181831
3-(2-anilino-2-oxoethyl)sulfonylpropanoic acid
CID 24705214

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide (CID 55687715) is 3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide is CC(C)CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)CCCc2ccccc2)cc1.
What is the InChIKey of 3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide?
The InChIKey is FKSCUXIJUBZASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17(2)15-21(25)23-19-10-12-20(13-11-19)24-22(26)16-29(27,28)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide?
3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide has a molecular weight of 416.54 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide is sourced from PubChem (CID 55687715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).