(2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine

C14H23NO2S — CID 97230944

IUPAC(2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine
SMILESCc1ccc(CC[C@H](C)NCCS(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO2S/c1-12-4-7-14(8-5-12)9-6-13(2)15-10-11-18(3,16)17/h4-5,7-8,13,15H,6,9-11H2,1-3H3/t13-/m0/s1
InChIKeyLKKHWSNFNQRQPL-ZDUSSCGKSA-N
MW269.41 g/mol
LogP1.95
Rot. Bonds7

About (2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine

(2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine (PubChem CID 97230944) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is (2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine
PubChem CID97230944
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name(2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine
SMILESCc1ccc(CC[C@H](C)NCCS(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO2S/c1-12-4-7-14(8-5-12)9-6-13(2)15-10-11-18(3,16)17/h4-5,7-8,13,15H,6,9-11H2,1-3H3/t13-/m0/s1
InChIKeyLKKHWSNFNQRQPL-ZDUSSCGKSA-N
XLogP1.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methoxyethyl)-4-(4-methylphenyl)butan-2-amine
CID 115705553
ethane;1-methyl-4-(2-methylsulfonylethyl)benzene
CID 143460144
2-[4-(4-hydroxyphenyl)butan-2-ylamino]-N,N-dimethylethanesulfonamide
CID 106335342
2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide
CID 61169942
N-ethyl-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethanesulfonamide
CID 103901936
1-(4-methylphenyl)-N-(2-methylsulfonylethyl)propan-1-amine
CID 60713855
4-[3-[(4-methylphenyl)methylamino]butyl]phenol
CID 43196100
(2S)-2-methyl-N-(2-methylsulfonylethyl)-4-phenylbutan-1-amine
CID 97250634
N-ethyl-N-[3-(4-phenylbutan-2-ylamino)propyl]methanesulfonamide
CID 61014351
N-[3-[4-(3-methylphenyl)butan-2-ylamino]propyl]methanesulfonamide
CID 103776608
N-(2-methylsulfonylethyl)nonan-2-amine
CID 60920601
2-[4-(4-methylphenyl)butan-2-ylamino]propan-1-ol
CID 115724716

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine?
The IUPAC name of (2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine (CID 97230944) is (2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine.
What is the SMILES notation for (2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine?
The canonical SMILES for (2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine is Cc1ccc(CC[C@H](C)NCCS(C)(=O)=O)cc1.
What is the InChIKey of (2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine?
The InChIKey is LKKHWSNFNQRQPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-12-4-7-14(8-5-12)9-6-13(2)15-10-11-18(3,16)17/h4-5,7-8,13,15H,6,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine?
(2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine has a molecular weight of 269.41 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine is sourced from PubChem (CID 97230944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).