2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide

C22H30N2O3S — CID 100750228

IUPAC2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide
SMILESCC(C)c1ccc(CCCNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O3S/c1-18(2)21-13-11-19(12-14-21)10-7-15-23-22(25)17-24(28(3,26)27)16-20-8-5-4-6-9-20/h4-6,8-9,11-14,18H,7,10,15-17H2,1-3H3,(H,23,25)
InChIKeyWCNMXBKSKYGKFY-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.32
Rot. Bonds10

About 2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide

2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide (PubChem CID 100750228) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide
PubChem CID100750228
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide
SMILESCC(C)c1ccc(CCCNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O3S/c1-18(2)21-13-11-19(12-14-21)10-7-15-23-22(25)17-24(28(3,26)27)16-20-8-5-4-6-9-20/h4-6,8-9,11-14,18H,7,10,15-17H2,1-3H3,(H,23,25)
InChIKeyWCNMXBKSKYGKFY-UHFFFAOYSA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylphenyl)methyl-methylsulfonylamino]-N-(3-phenylpropyl)acetamide
CID 113150542
2-[benzyl(methylsulfonyl)amino]-N-(3-propan-2-yloxypropyl)acetamide
CID 126371916
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(2-phenylethyl)acetamide
CID 113150994
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(3-phenylpropyl)acetamide
CID 100717418
2-[methylsulfonyl(propan-2-yl)amino]-N-(3-phenylpropyl)acetamide
CID 113147718
2-[benzyl(methylsulfonyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113150436
2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-phenylethyl)acetamide
CID 9028707
N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219422
2-[benzyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 78787240
2-amino-N-[3-(4-propan-2-ylphenyl)propyl]acetamide;hydrochloride
CID 119322588
N-[3-(2-methoxyphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 100512988
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 4543333

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide?
The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide (CID 100750228) is 2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide?
The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide is CC(C)c1ccc(CCCNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide?
The InChIKey is WCNMXBKSKYGKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-18(2)21-13-11-19(12-14-21)10-7-15-23-22(25)17-24(28(3,26)27)16-20-8-5-4-6-9-20/h4-6,8-9,11-14,18H,7,10,15-17H2,1-3H3,(H,23,25).
What are the key properties of 2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide?
2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide has a molecular weight of 402.56 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methylsulfonyl)amino]-N-[3-(4-propan-2-ylphenyl)propyl]acetamide is sourced from PubChem (CID 100750228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).