N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine

C15H25NO3S2 — CID 64656477

IUPACN-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine
SMILESCCNC(CS(=O)c1ccc(S(C)(=O)=O)cc1)C(C)(C)C
InChIInChI=1S/C15H25NO3S2/c1-6-16-14(15(2,3)4)11-20(17)12-7-9-13(10-8-12)21(5,18)19/h7-10,14,16H,6,11H2,1-5H3
InChIKeyDVJBSTQMAFEKPR-UHFFFAOYSA-N
MW331.50 g/mol
LogP2.22
Rot. Bonds6

About N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine

N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine (PubChem CID 64656477) has the molecular formula C15H25NO3S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine
PubChem CID64656477
Molecular FormulaC15H25NO3S2
Molecular Weight331.50 g/mol
Exact Mass331.13
IUPAC NameN-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine
SMILESCCNC(CS(=O)c1ccc(S(C)(=O)=O)cc1)C(C)(C)C
InChIInChI=1S/C15H25NO3S2/c1-6-16-14(15(2,3)4)11-20(17)12-7-9-13(10-8-12)21(5,18)19/h7-10,14,16H,6,11H2,1-5H3
InChIKeyDVJBSTQMAFEKPR-UHFFFAOYSA-N
XLogP2.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)sulfinyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64658251
N-ethyl-1-(4-methoxyphenyl)sulfinyl-3,3-dimethylbutan-2-amine
CID 64659694
N-ethyl-3,3-dimethyl-1-thiophen-2-ylsulfinylbutan-2-amine
CID 64653627
3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine
CID 103372592
2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine
CID 81333630
1-(3,4-difluorophenyl)sulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64650987
1-(cyclopropylamino)-3-(4-methylsulfonylphenyl)sulfinylpropan-2-ol
CID 115477138
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine
CID 81333896
N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659390
N-ethyl-1-(4-methylphenyl)sulfinylbutan-2-amine
CID 64659057
N-[(4-methylsulfonylphenyl)-phenylmethyl]ethanamine
CID 43489121
2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile
CID 106714711

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine?
The IUPAC name of N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine (CID 64656477) is N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine.
What is the SMILES notation for N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine?
The canonical SMILES for N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine is CCNC(CS(=O)c1ccc(S(C)(=O)=O)cc1)C(C)(C)C.
What is the InChIKey of N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine?
The InChIKey is DVJBSTQMAFEKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S2/c1-6-16-14(15(2,3)4)11-20(17)12-7-9-13(10-8-12)21(5,18)19/h7-10,14,16H,6,11H2,1-5H3.
What are the key properties of N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine?
N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine has a molecular weight of 331.50 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine is sourced from PubChem (CID 64656477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).