4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine

C12H19NO3S — CID 117036279

IUPAC4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine
SMILESCOc1ccc(S(=O)(=O)CCC(C)N)cc1C
InChIInChI=1S/C12H19NO3S/c1-9-8-11(4-5-12(9)16-3)17(14,15)7-6-10(2)13/h4-5,8,10H,6-7,13H2,1-3H3
InChIKeyGKERGQXZXPTZPR-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.51
Rot. Bonds5

About 4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine

4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine (PubChem CID 117036279) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine.

Molecular Properties

Compound Name4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine
PubChem CID117036279
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine
SMILESCOc1ccc(S(=O)(=O)CCC(C)N)cc1C
InChIInChI=1S/C12H19NO3S/c1-9-8-11(4-5-12(9)16-3)17(14,15)7-6-10(2)13/h4-5,8,10H,6-7,13H2,1-3H3
InChIKeyGKERGQXZXPTZPR-UHFFFAOYSA-N
XLogP1.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-3-methylphenyl)sulfonyl-N-methylethanamine
CID 95456204
4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
CID 81194014
N-[(4-methoxy-3-methylphenyl)sulfonylmethyl]ethanamine
CID 117036349
N-(3-aminobutyl)-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride
CID 119497210
1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine
CID 115199109
2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid
CID 117037317
methyl 2-[(4-methoxy-3-methylphenyl)sulfonylamino]propanoate
CID 54937802
1-N-[(4-methoxy-3-methylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199383
(2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 156531623
4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584831
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine?
The IUPAC name of 4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine (CID 117036279) is 4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine.
What is the SMILES notation for 4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine?
The canonical SMILES for 4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine is COc1ccc(S(=O)(=O)CCC(C)N)cc1C.
What is the InChIKey of 4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine?
The InChIKey is GKERGQXZXPTZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9-8-11(4-5-12(9)16-3)17(14,15)7-6-10(2)13/h4-5,8,10H,6-7,13H2,1-3H3.
What are the key properties of 4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine?
4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine has a molecular weight of 257.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine is sourced from PubChem (CID 117036279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).