N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane

C13H20Cl2N2OS — CID 158295050

IUPACN-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane
SMILESC[C@@H](CCCCN)NC(=O)c1ccc(Cl)c(Cl)c1.S
InChIInChI=1S/C13H18Cl2N2O.H2S/c1-9(4-2-3-7-16)17-13(18)10-5-6-11(14)12(15)8-10;/h5-6,8-9H,2-4,7,16H2,1H3,(H,17,18);1H2/t9-;/m0./s1
InChIKeyGLURTVTVTVCPRE-FVGYRXGTSA-N
MW323.29 g/mol
LogP3.35
Rot. Bonds6

About N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane

N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane (PubChem CID 158295050) has the molecular formula C13H20Cl2N2OS and a molecular weight of 323.29 g/mol. Its IUPAC name is N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane.

Molecular Properties

Compound NameN-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane
PubChem CID158295050
Molecular FormulaC13H20Cl2N2OS
Molecular Weight323.29 g/mol
Exact Mass322.07
IUPAC NameN-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane
SMILESC[C@@H](CCCCN)NC(=O)c1ccc(Cl)c(Cl)c1.S
InChIInChI=1S/C13H18Cl2N2O.H2S/c1-9(4-2-3-7-16)17-13(18)10-5-6-11(14)12(15)8-10;/h5-6,8-9H,2-4,7,16H2,1H3,(H,17,18);1H2/t9-;/m0./s1
InChIKeyGLURTVTVTVCPRE-FVGYRXGTSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-5-amino-5-oxopentan-2-yl]-3,4-dichlorobenzamide;sulfane
CID 157235630
3,4-dichloro-N-[(2S)-4-hydroxybutan-2-yl]benzamide
CID 97019669
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
3,4-dichloro-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59897100
N-[(2S)-1-aminopropan-2-yl]-4-chloro-3-methylbenzamide
CID 120508709
3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide
CID 114305932
3-bromo-4-chloro-N-(5-chloropentan-2-yl)benzamide
CID 107993905
N-(1-amino-4-methylpentan-2-yl)-3,4-dichlorobenzamide;hydrochloride
CID 119585468
N-(3-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 115267427
3-chloro-N-(1-chloropropan-2-yl)-4-fluorobenzamide
CID 82879716
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
3,4-dichloro-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 18711929

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane?
The IUPAC name of N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane (CID 158295050) is N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane.
What is the SMILES notation for N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane?
The canonical SMILES for N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane is C[C@@H](CCCCN)NC(=O)c1ccc(Cl)c(Cl)c1.S.
What is the InChIKey of N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane?
The InChIKey is GLURTVTVTVCPRE-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H18Cl2N2O.H2S/c1-9(4-2-3-7-16)17-13(18)10-5-6-11(14)12(15)8-10;/h5-6,8-9H,2-4,7,16H2,1H3,(H,17,18);1H2/t9-;/m0./s1.
What are the key properties of N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane?
N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane has a molecular weight of 323.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane is sourced from PubChem (CID 158295050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).