4-(4-nitrophenyl)sulfonylbutan-2-amine

C10H14N2O4S — CID 64645518

IUPAC4-(4-nitrophenyl)sulfonylbutan-2-amine
SMILESCC(N)CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O4S/c1-8(11)6-7-17(15,16)10-4-2-9(3-5-10)12(13)14/h2-5,8H,6-7,11H2,1H3
InChIKeyXZFJTKUOHKMXQR-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.11
Rot. Bonds5

About 4-(4-nitrophenyl)sulfonylbutan-2-amine

4-(4-nitrophenyl)sulfonylbutan-2-amine (PubChem CID 64645518) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfonylbutan-2-amine.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfonylbutan-2-amine
PubChem CID64645518
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name4-(4-nitrophenyl)sulfonylbutan-2-amine
SMILESCC(N)CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O4S/c1-8(11)6-7-17(15,16)10-4-2-9(3-5-10)12(13)14/h2-5,8H,6-7,11H2,1H3
InChIKeyXZFJTKUOHKMXQR-UHFFFAOYSA-N
XLogP1.11
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.11
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-(4-nitrophenyl)sulfonylpentan-2-amine
CID 64645710
4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine
CID 146253578
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
CID 75503049
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate
CID 87222562

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfonylbutan-2-amine?
The IUPAC name of 4-(4-nitrophenyl)sulfonylbutan-2-amine (CID 64645518) is 4-(4-nitrophenyl)sulfonylbutan-2-amine.
What is the SMILES notation for 4-(4-nitrophenyl)sulfonylbutan-2-amine?
The canonical SMILES for 4-(4-nitrophenyl)sulfonylbutan-2-amine is CC(N)CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)sulfonylbutan-2-amine?
The InChIKey is XZFJTKUOHKMXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-8(11)6-7-17(15,16)10-4-2-9(3-5-10)12(13)14/h2-5,8H,6-7,11H2,1H3.
What are the key properties of 4-(4-nitrophenyl)sulfonylbutan-2-amine?
4-(4-nitrophenyl)sulfonylbutan-2-amine has a molecular weight of 258.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfonylbutan-2-amine is sourced from PubChem (CID 64645518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).