N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide

C13H20N2O3S — CID 173369757

IUPACN-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N[C@H](C=O)CCCCN
InChIInChI=1S/C13H20N2O3S/c1-11-6-2-3-8-13(11)19(17,18)15-12(10-16)7-4-5-9-14/h2-3,6,8,10,12,15H,4-5,7,9,14H2,1H3/t12-/m0/s1
InChIKeySSSQFUHWXGHUKH-LBPRGKRZSA-N
MW284.38 g/mol
LogP0.97
Rot. Bonds8

About N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide

N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 173369757) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide
PubChem CID173369757
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N[C@H](C=O)CCCCN
InChIInChI=1S/C13H20N2O3S/c1-11-6-2-3-8-13(11)19(17,18)15-12(10-16)7-4-5-9-14/h2-3,6,8,10,12,15H,4-5,7,9,14H2,1H3/t12-/m0/s1
InChIKeySSSQFUHWXGHUKH-LBPRGKRZSA-N
XLogP0.97
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-4,4-dimethylpentan-3-yl)-2-methylbenzenesulfonamide
CID 106357503
N-(1-oxopentan-2-yl)benzenesulfonamide
CID 174520678
N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide
CID 106356413
2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide
CID 125486356
N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 79023963
4-amino-2-(2-methylphenyl)sulfonylbutanoic acid
CID 64693402
N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 82949892
2-(3-aminopropoxy)-N-propan-2-ylbenzenesulfonamide
CID 62347850
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898671
N'-hydroxy-3-[(2-methylphenyl)sulfonylamino]butanimidamide
CID 77077329
N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
CID 114211608

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide (CID 173369757) is N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)N[C@H](C=O)CCCCN.
What is the InChIKey of N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is SSSQFUHWXGHUKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-11-6-2-3-8-13(11)19(17,18)15-12(10-16)7-4-5-9-14/h2-3,6,8,10,12,15H,4-5,7,9,14H2,1H3/t12-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide?
N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 173369757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).