(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide

C15H26N2O3S2 — CID 124592558

IUPAC(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
SMILESCc1cc([C@H](C)NC(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)c(C)s1
InChIInChI=1S/C15H26N2O3S2/c1-9-8-12(11(3)21-9)10(2)16-14(18)13(15(4,5)6)17-22(7,19)20/h8,10,13,17H,1-7H3,(H,16,18)/t10-,13+/m0/s1
InChIKeyCPFMKSCGIOCJPO-GXFFZTMASA-N
MW346.52 g/mol
LogP2.51
Rot. Bonds5

About (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide

(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide (PubChem CID 124592558) has the molecular formula C15H26N2O3S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
PubChem CID124592558
Molecular FormulaC15H26N2O3S2
Molecular Weight346.52 g/mol
Exact Mass346.14
IUPAC Name(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
SMILESCc1cc([C@H](C)NC(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)c(C)s1
InChIInChI=1S/C15H26N2O3S2/c1-9-8-12(11(3)21-9)10(2)16-14(18)13(15(4,5)6)17-22(7,19)20/h8,10,13,17H,1-7H3,(H,16,18)/t10-,13+/m0/s1
InChIKeyCPFMKSCGIOCJPO-GXFFZTMASA-N
XLogP2.51
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide with MolForge

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Related Compounds

N~1~-benzyl-N~1~-methyl-N~2~-(thien-2-ylsulfonyl)valinamide
CID 6619218
N-[(4-Methylphenyl)methyl]-4-(methylsulfanyl)-2-(thiophene-2-sulfonamido)butanamide
CID 9551096
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
N-(1-Thiophen-2-yl-ethyl)-2-(toluene-4-sulfonylamino)-propionamide
CID 24792565
3-Methyl-N-[(4-methylphenyl)methyl]-2-(thiophene-2-sulfonamido)butanamide
CID 11957243
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 25162750
N-[(4-Methylphenyl)methyl]-2-(N-methylthiophene-2-sulfonamido)acetamide
CID 4117118
N-benzyl-4-(methylthio)-2-(2-thienylsulfonylamino)butyramide
CID 9550270
N-(4-Fluorobenzyl)-3-methyl-2-[(2-thienylsulfonyl)amino]butanamide
CID 16000236
2-acetamido-N-benzyl-2-thiophen-3-ylacetamide
CID 14522752
N-[1-(4-sulfamoylphenyl)ethyl]-2-thiophen-3-ylacetamide
CID 2999287
N-Benzyl-2-(thiophene-2-sulfonamido)acetamide
CID 4613023

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide (CID 124592558) is (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide is Cc1cc([C@H](C)NC(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)c(C)s1.
What is the InChIKey of (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The InChIKey is CPFMKSCGIOCJPO-GXFFZTMASA-N. The full InChI is InChI=1S/C15H26N2O3S2/c1-9-8-12(11(3)21-9)10(2)16-14(18)13(15(4,5)6)17-22(7,19)20/h8,10,13,17H,1-7H3,(H,16,18)/t10-,13+/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide has a molecular weight of 346.52 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide is sourced from PubChem (CID 124592558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).