4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine

C12H18N2O5S — CID 81193344

IUPAC4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine
SMILESCOc1cc(CS(=O)(=O)CCC(C)N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-9(13)3-4-20(17,18)8-10-5-11(14(15)16)7-12(6-10)19-2/h5-7,9H,3-4,8,13H2,1-2H3
InChIKeySMFXKYLIRRJGHO-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.26
Rot. Bonds7

About 4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine

4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine (PubChem CID 81193344) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine
PubChem CID81193344
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine
SMILESCOc1cc(CS(=O)(=O)CCC(C)N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-9(13)3-4-20(17,18)8-10-5-11(14(15)16)7-12(6-10)19-2/h5-7,9H,3-4,8,13H2,1-2H3
InChIKeySMFXKYLIRRJGHO-UHFFFAOYSA-N
XLogP1.26
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
CID 104539577
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine
CID 81186554
4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 81166304
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 112649665
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 81165975

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine?
The IUPAC name of 4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine (CID 81193344) is 4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine is COc1cc(CS(=O)(=O)CCC(C)N)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine?
The InChIKey is SMFXKYLIRRJGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-9(13)3-4-20(17,18)8-10-5-11(14(15)16)7-12(6-10)19-2/h5-7,9H,3-4,8,13H2,1-2H3.
What are the key properties of 4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine?
4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine has a molecular weight of 302.35 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 81193344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).