N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine

C11H16N2O4S — CID 64646129

IUPACN-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
SMILESCC(C)NCCS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S/c1-9(2)12-7-8-18(16,17)11-6-4-3-5-10(11)13(14)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyPQTPZJUJJGNRIN-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.37
Rot. Bonds6

About N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine

N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine (PubChem CID 64646129) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
PubChem CID64646129
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC NameN-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
SMILESCC(C)NCCS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S/c1-9(2)12-7-8-18(16,17)11-6-4-3-5-10(11)13(14)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyPQTPZJUJJGNRIN-UHFFFAOYSA-N
XLogP1.37
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.37
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
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate
CID 142673655
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
CID 64646135
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522
6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine?
The IUPAC name of N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine (CID 64646129) is N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine.
What is the SMILES notation for N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine?
The canonical SMILES for N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine is CC(C)NCCS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine?
The InChIKey is PQTPZJUJJGNRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-9(2)12-7-8-18(16,17)11-6-4-3-5-10(11)13(14)15/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine?
N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine has a molecular weight of 272.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine is sourced from PubChem (CID 64646129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).