2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide

C19H24N2O3S2 — CID 119955890

IUPAC2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
SMILESCc1ccc(Sc2ccc(NC(=O)C(N)CCS(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C19H24N2O3S2/c1-13-4-9-18(14(2)12-13)25-16-7-5-15(6-8-16)21-19(22)17(20)10-11-26(3,23)24/h4-9,12,17H,10-11,20H2,1-3H3,(H,21,22)
InChIKeyVPULNRVENFJZIU-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.16
Rot. Bonds7

About 2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide

2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide (PubChem CID 119955890) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
PubChem CID119955890
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
SMILESCc1ccc(Sc2ccc(NC(=O)C(N)CCS(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C19H24N2O3S2/c1-13-4-9-18(14(2)12-13)25-16-7-5-15(6-8-16)21-19(22)17(20)10-11-26(3,23)24/h4-9,12,17H,10-11,20H2,1-3H3,(H,21,22)
InChIKeyVPULNRVENFJZIU-UHFFFAOYSA-N
XLogP3.16
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119955895
2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119956272
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 24699608
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide
CID 43702745
2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide
CID 43101338
2-amino-4-methylsulfonyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 43123167
2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
CID 43124627
2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide
CID 39909937
2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956001
2-amino-4-methylsulfonyl-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 119956480

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide (CID 119955890) is 2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide is Cc1ccc(Sc2ccc(NC(=O)C(N)CCS(C)(=O)=O)cc2)c(C)c1.
What is the InChIKey of 2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide?
The InChIKey is VPULNRVENFJZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-13-4-9-18(14(2)12-13)25-16-7-5-15(6-8-16)21-19(22)17(20)10-11-26(3,23)24/h4-9,12,17H,10-11,20H2,1-3H3,(H,21,22).
What are the key properties of 2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide?
2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide has a molecular weight of 392.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 119955890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).