2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide

C23H31N3O4S — CID 21367609

IUPAC2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
SMILESCc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C23H31N3O4S/c1-16(2)24-23(28)19-9-6-7-10-20(19)25-22(27)11-8-14-26(31(5,29)30)21-15-17(3)12-13-18(21)4/h6-7,9-10,12-13,15-16H,8,11,14H2,1-5H3,(H,24,28)(H,25,27)
InChIKeyFSAUSIPYIHNWDR-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.63
Rot. Bonds9

About 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide

2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide (PubChem CID 21367609) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
PubChem CID21367609
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
SMILESCc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C23H31N3O4S/c1-16(2)24-23(28)19-9-6-7-10-20(19)25-22(27)11-8-14-26(31(5,29)30)21-15-17(3)12-13-18(21)4/h6-7,9-10,12-13,15-16H,8,11,14H2,1-5H3,(H,24,28)(H,25,27)
InChIKeyFSAUSIPYIHNWDR-UHFFFAOYSA-N
XLogP3.63
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(1-methoxypropan-2-yl)butanamide
CID 21367968
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide
CID 100551498
2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 1320723
2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126139978
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 125052952
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 100608134
2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 4316415
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213
N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 53287630
N-benzyl-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100644739

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide (CID 21367609) is 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide is Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide?
The InChIKey is FSAUSIPYIHNWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-16(2)24-23(28)19-9-6-7-10-20(19)25-22(27)11-8-14-26(31(5,29)30)21-15-17(3)12-13-18(21)4/h6-7,9-10,12-13,15-16H,8,11,14H2,1-5H3,(H,24,28)(H,25,27).
What are the key properties of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide?
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide has a molecular weight of 445.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 21367609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).