6-(2-nitrophenyl)sulfonylhexan-3-amine

C12H18N2O4S — CID 106807781

IUPAC6-(2-nitrophenyl)sulfonylhexan-3-amine
SMILESCCC(N)CCCS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-2-10(13)6-5-9-19(17,18)12-8-4-3-7-11(12)14(15)16/h3-4,7-8,10H,2,5-6,9,13H2,1H3
InChIKeyYKRBAZANAVTFCK-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.89
Rot. Bonds7

About 6-(2-nitrophenyl)sulfonylhexan-3-amine

6-(2-nitrophenyl)sulfonylhexan-3-amine (PubChem CID 106807781) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 6-(2-nitrophenyl)sulfonylhexan-3-amine.

Molecular Properties

Compound Name6-(2-nitrophenyl)sulfonylhexan-3-amine
PubChem CID106807781
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name6-(2-nitrophenyl)sulfonylhexan-3-amine
SMILESCCC(N)CCCS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-2-10(13)6-5-9-19(17,18)12-8-4-3-7-11(12)14(15)16/h3-4,7-8,10H,2,5-6,9,13H2,1H3
InChIKeyYKRBAZANAVTFCK-UHFFFAOYSA-N
XLogP1.89
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfonyl-2-nitrobenzene
CID 12646354
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
6-(2-nitrophenyl)sulfonylhexan-3-one
CID 106808564
3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol
CID 64898211
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
(2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 161349871
N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
CID 64646129
6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807986
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
CID 65013335
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitrophenyl)sulfonylhexan-3-amine?
The IUPAC name of 6-(2-nitrophenyl)sulfonylhexan-3-amine (CID 106807781) is 6-(2-nitrophenyl)sulfonylhexan-3-amine.
What is the SMILES notation for 6-(2-nitrophenyl)sulfonylhexan-3-amine?
The canonical SMILES for 6-(2-nitrophenyl)sulfonylhexan-3-amine is CCC(N)CCCS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-(2-nitrophenyl)sulfonylhexan-3-amine?
The InChIKey is YKRBAZANAVTFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-10(13)6-5-9-19(17,18)12-8-4-3-7-11(12)14(15)16/h3-4,7-8,10H,2,5-6,9,13H2,1H3.
What are the key properties of 6-(2-nitrophenyl)sulfonylhexan-3-amine?
6-(2-nitrophenyl)sulfonylhexan-3-amine has a molecular weight of 286.35 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitrophenyl)sulfonylhexan-3-amine is sourced from PubChem (CID 106807781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).