2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide

C12H20N2O3S2 — CID 54870095

IUPAC2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
SMILESCc1ccsc1CN(C)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C12H20N2O3S2/c1-9-4-6-18-11(9)8-14(2)12(15)10(13)5-7-19(3,16)17/h4,6,10H,5,7-8,13H2,1-3H3
InChIKeyXKIJZVRQMLUNRS-UHFFFAOYSA-N
MW304.44 g/mol
LogP0.78
Rot. Bonds6

About 2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide

2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide (PubChem CID 54870095) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
PubChem CID54870095
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
SMILESCc1ccsc1CN(C)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C12H20N2O3S2/c1-9-4-6-18-11(9)8-14(2)12(15)10(13)5-7-19(3,16)17/h4,6,10H,5,7-8,13H2,1-3H3
InChIKeyXKIJZVRQMLUNRS-UHFFFAOYSA-N
XLogP0.78
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 62668717
3-chloro-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 62729258
2-amino-N-(1-benzothiophen-3-ylmethyl)-N-methyl-4-methylsulfonylbutanamide
CID 119956414
3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid
CID 115186262
4-hydroxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
CID 79200842
2-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 60718810
2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-methylsulfonylbutanamide
CID 60937787
4-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-phenylbutanamide
CID 63324337
N,2-dimethyl-3-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 79201552
(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
2-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide
CID 120784326

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide?
The IUPAC name of 2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide (CID 54870095) is 2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide.
What is the SMILES notation for 2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide?
The canonical SMILES for 2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide is Cc1ccsc1CN(C)C(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide?
The InChIKey is XKIJZVRQMLUNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-9-4-6-18-11(9)8-14(2)12(15)10(13)5-7-19(3,16)17/h4,6,10H,5,7-8,13H2,1-3H3.
What are the key properties of 2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide?
2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide has a molecular weight of 304.44 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide is sourced from PubChem (CID 54870095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).