4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide

C22H30N2O3S — CID 133218516

IUPAC4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide
SMILESCc1ccc(N(CCCC(=O)NCC(C)c2ccccc2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C22H30N2O3S/c1-17-12-13-21(18(2)15-17)24(28(4,26)27)14-8-11-22(25)23-16-19(3)20-9-6-5-7-10-20/h5-7,9-10,12-13,15,19H,8,11,14,16H2,1-4H3,(H,23,25)
InChIKeyBWRYSWCDAJNVNJ-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.77
Rot. Bonds9

About 4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide

4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide (PubChem CID 133218516) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide.

Molecular Properties

Compound Name4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide
PubChem CID133218516
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide
SMILESCc1ccc(N(CCCC(=O)NCC(C)c2ccccc2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C22H30N2O3S/c1-17-12-13-21(18(2)15-17)24(28(4,26)27)14-8-11-22(25)23-16-19(3)20-9-6-5-7-10-20/h5-7,9-10,12-13,15,19H,8,11,14,16H2,1-4H3,(H,23,25)
InChIKeyBWRYSWCDAJNVNJ-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N-methylsulfonyl-2-phenoxyanilino)-N-(2-phenylpropyl)butanamide
CID 133202056
4-(2,6-diethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide
CID 133200487
4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide
CID 100500066
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(2-phenylpropyl)butanamide
CID 133201998
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113142057
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 44828236
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]butanamide
CID 133186861
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide
CID 28579235
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113142058
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113068768
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide?
The IUPAC name of 4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide (CID 133218516) is 4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide.
What is the SMILES notation for 4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide?
The canonical SMILES for 4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide is Cc1ccc(N(CCCC(=O)NCC(C)c2ccccc2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of 4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide?
The InChIKey is BWRYSWCDAJNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-17-12-13-21(18(2)15-17)24(28(4,26)27)14-8-11-22(25)23-16-19(3)20-9-6-5-7-10-20/h5-7,9-10,12-13,15,19H,8,11,14,16H2,1-4H3,(H,23,25).
What are the key properties of 4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide?
4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide has a molecular weight of 402.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide is sourced from PubChem (CID 133218516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).