4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine

C12H19NO3S — CID 117036317

IUPAC4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine
SMILESCOc1ccc(S(=O)(=O)CCC(C)(C)N)cc1
InChIInChI=1S/C12H19NO3S/c1-12(2,13)8-9-17(14,15)11-6-4-10(16-3)5-7-11/h4-7H,8-9,13H2,1-3H3
InChIKeyNBWKZPFWCPVMTK-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.60
Rot. Bonds5

About 4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine

4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine (PubChem CID 117036317) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine
PubChem CID117036317
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine
SMILESCOc1ccc(S(=O)(=O)CCC(C)(C)N)cc1
InChIInChI=1S/C12H19NO3S/c1-12(2,13)8-9-17(14,15)11-6-4-10(16-3)5-7-11/h4-7H,8-9,13H2,1-3H3
InChIKeyNBWKZPFWCPVMTK-UHFFFAOYSA-N
XLogP1.60
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzene, 1-methoxy-4-(methylsulfonyl)-
CID 137966
4-(4-Methoxy-benzenesulfonyl)-butane-2-thiol
CID 15516780
1-(4-Methoxy-benzenesulfonyl)-heptane-3-thiol
CID 15516781
3-(4-Methoxy-benzenesulfonyl)-propane-1-thiol
CID 18411961
3-(4-Methoxy-benzenesulfonyl)-cyclohexanethiol
CID 19366816
3-(4-Methoxy-benzenesulfonyl)-hexane-1-thiol
CID 19366844
3-(4-Methoxy-benzenesulfonyl)-pentane-1-thiol
CID 19366856
3-(4-Methoxy-benzenesulfonyl)-cyclopentanethiol
CID 44294636
2-(4-Methoxy-benzenesulfonyl)-2-methyl-4-methylene-hex-5-enoic acid hydroxyamide
CID 9840355
N-hydroxy-2-(4-methoxyphenylsulfonyl)-3-methylbutanamide
CID 11077031
2-allyl-N-hydroxy-2-(4-methoxyphenylsulfonyl)pent-4-enamide
CID 11809525
(S)-3-(4-Methoxy-benzenesulfonyl)-2-methyl-propane-1-thiol
CID 18396836

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine (CID 117036317) is 4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine is COc1ccc(S(=O)(=O)CCC(C)(C)N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine?
The InChIKey is NBWKZPFWCPVMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(2,13)8-9-17(14,15)11-6-4-10(16-3)5-7-11/h4-7H,8-9,13H2,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine?
4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine has a molecular weight of 257.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine is sourced from PubChem (CID 117036317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).