[3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine

C14H23NO3S2 — CID 107767054

IUPAC[3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine
SMILESCC(C)C(C)S(=O)CCS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C14H23NO3S2/c1-11(2)12(3)19(16)7-8-20(17,18)14-6-4-5-13(9-14)10-15/h4-6,9,11-12H,7-8,10,15H2,1-3H3
InChIKeyGQVSXLHFJTXJTM-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.71
Rot. Bonds7

About [3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine

[3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine (PubChem CID 107767054) has the molecular formula C14H23NO3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is [3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine
PubChem CID107767054
Molecular FormulaC14H23NO3S2
Molecular Weight317.48 g/mol
Exact Mass317.11
IUPAC Name[3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine
SMILESCC(C)C(C)S(=O)CCS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C14H23NO3S2/c1-11(2)12(3)19(16)7-8-20(17,18)14-6-4-5-13(9-14)10-15/h4-6,9,11-12H,7-8,10,15H2,1-3H3
InChIKeyGQVSXLHFJTXJTM-UHFFFAOYSA-N
XLogP1.71
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-propylsulfonylphenyl)methanamine
CID 83926717
[3-(3-fluoropropylsulfonyl)phenyl]methanamine
CID 84694590
[3-(2-fluoroethylsulfonyl)phenyl]methanamine
CID 84682681
[3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine
CID 107752285
[3-(2,2-difluoropropylsulfonyl)phenyl]methanamine
CID 84706979
N-[3-(aminomethyl)phenyl]-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107767041
[3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]methanamine
CID 107766927
3-(aminomethyl)-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 43265789
[3-(4-methylphenyl)sulfonylphenyl]methanamine
CID 117036589
[3-[2-(oxetan-3-yloxy)ethylsulfonyl]phenyl]methanamine
CID 102605751
3-(aminomethyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62333565
3-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65047904

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine?
The IUPAC name of [3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine (CID 107767054) is [3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine.
What is the SMILES notation for [3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine?
The canonical SMILES for [3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine is CC(C)C(C)S(=O)CCS(=O)(=O)c1cccc(CN)c1.
What is the InChIKey of [3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine?
The InChIKey is GQVSXLHFJTXJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S2/c1-11(2)12(3)19(16)7-8-20(17,18)14-6-4-5-13(9-14)10-15/h4-6,9,11-12H,7-8,10,15H2,1-3H3.
What are the key properties of [3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine?
[3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine has a molecular weight of 317.48 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-methylbutan-2-ylsulfinyl)ethylsulfonyl]phenyl]methanamine is sourced from PubChem (CID 107767054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).