2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane

C12H20N2O3S2 — CID 158216878

IUPAC2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1N.S
InChIInChI=1S/C12H18N2O3S.H2S/c1-9(7-8-18(2,16)17)14-12(15)10-5-3-4-6-11(10)13;/h3-6,9H,7-8,13H2,1-2H3,(H,14,15);1H2/t9-;/m0./s1
InChIKeyGCTMHUVLHTUSFX-FVGYRXGTSA-N
MW304.44 g/mol
LogP0.93
Rot. Bonds5

About 2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane

2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane (PubChem CID 158216878) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane.

Molecular Properties

Compound Name2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane
PubChem CID158216878
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1N.S
InChIInChI=1S/C12H18N2O3S.H2S/c1-9(7-8-18(2,16)17)14-12(15)10-5-3-4-6-11(10)13;/h3-6,9H,7-8,13H2,1-2H3,(H,14,15);1H2/t9-;/m0./s1
InChIKeyGCTMHUVLHTUSFX-FVGYRXGTSA-N
XLogP0.93
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-(dimethylamino)propan-2-yl]benzamide
CID 82946038
2-amino-N-(4-ethylsulfanylbutan-2-yl)benzamide
CID 115747545
2-amino-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 60933669
3-amino-2-methyl-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 64629768
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196
(2S)-2-[(2-aminobenzoyl)amino]propanoic acid
CID 25068369
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
2-amino-N-pentan-3-ylbenzamide;hydrochloride
CID 119943648
ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate
CID 59756243
2-amino-N-(4-hydroxypentyl)benzamide
CID 106118828
2-amino-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81407916
3-amino-N-(4-methylsulfonylbutan-2-yl)-3-phenylpropanamide
CID 119952293

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane?
The IUPAC name of 2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane (CID 158216878) is 2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane.
What is the SMILES notation for 2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane?
The canonical SMILES for 2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane is C[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1N.S.
What is the InChIKey of 2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane?
The InChIKey is GCTMHUVLHTUSFX-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H18N2O3S.H2S/c1-9(7-8-18(2,16)17)14-12(15)10-5-3-4-6-11(10)13;/h3-6,9H,7-8,13H2,1-2H3,(H,14,15);1H2/t9-;/m0./s1.
What are the key properties of 2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane?
2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane has a molecular weight of 304.44 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane is sourced from PubChem (CID 158216878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).