2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide

C14H22N2O3S2 — CID 60937787

IUPAC2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide
SMILESCSc1ccc(CN(C)C(=O)C(N)CCS(C)(=O)=O)cc1
InChIInChI=1S/C14H22N2O3S2/c1-16(10-11-4-6-12(20-2)7-5-11)14(17)13(15)8-9-21(3,18)19/h4-7,13H,8-10,15H2,1-3H3
InChIKeyXKYDSJRDTFWFQE-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.13
Rot. Bonds7

About 2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide

2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide (PubChem CID 60937787) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide
PubChem CID60937787
Molecular FormulaC14H22N2O3S2
Molecular Weight330.47 g/mol
Exact Mass330.11
IUPAC Name2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide
SMILESCSc1ccc(CN(C)C(=O)C(N)CCS(C)(=O)=O)cc1
InChIInChI=1S/C14H22N2O3S2/c1-16(10-11-4-6-12(20-2)7-5-11)14(17)13(15)8-9-21(3,18)19/h4-7,13H,8-10,15H2,1-3H3
InChIKeyXKYDSJRDTFWFQE-UHFFFAOYSA-N
XLogP1.13
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-phenylacetamide
CID 61163105
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 54870095
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(methylsulfonylmethyl)benzamide
CID 26619242
(2R)-2-amino-N-methyl-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)butanamide
CID 124596970
2-amino-N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-methylsulfonylbutanamide
CID 54873405
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
2-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-phenylacetamide
CID 110879948
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
2-amino-N-methyl-4-methylsulfonyl-N-propylbutanamide
CID 43271338
(2R)-2-amino-N,4-dimethyl-N-[(3-methylsulfanylphenyl)methyl]pentanamide
CID 56877658

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide (CID 60937787) is 2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide is CSc1ccc(CN(C)C(=O)C(N)CCS(C)(=O)=O)cc1.
What is the InChIKey of 2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide?
The InChIKey is XKYDSJRDTFWFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-16(10-11-4-6-12(20-2)7-5-11)14(17)13(15)8-9-21(3,18)19/h4-7,13H,8-10,15H2,1-3H3.
What are the key properties of 2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide?
2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide has a molecular weight of 330.47 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 60937787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).