[(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium

C18H24NO2S+ — CID 9168606

IUPAC[(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium
SMILESCc1ccc(S(=O)(=O)[C@H](C[NH3+])c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C18H23NO2S/c1-13(2)15-6-8-16(9-7-15)18(12-19)22(20,21)17-10-4-14(3)5-11-17/h4-11,13,18H,12,19H2,1-3H3/p+1/t18-/m1/s1
InChIKeyPAZIMRBVPPZRIL-GOSISDBHSA-O
MW318.46 g/mol
LogP2.88
Rot. Bonds5

About [(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium

[(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium (PubChem CID 9168606) has the molecular formula C18H24NO2S+ and a molecular weight of 318.46 g/mol. Its IUPAC name is [(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium
PubChem CID9168606
Molecular FormulaC18H24NO2S+
Molecular Weight318.46 g/mol
Exact Mass318.15
IUPAC Name[(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium
SMILESCc1ccc(S(=O)(=O)[C@H](C[NH3+])c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C18H23NO2S/c1-13(2)15-6-8-16(9-7-15)18(12-19)22(20,21)17-10-4-14(3)5-11-17/h4-11,13,18H,12,19H2,1-3H3/p+1/t18-/m1/s1
InChIKeyPAZIMRBVPPZRIL-GOSISDBHSA-O
XLogP2.88
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-(benzenesulfonyl)-2-(4-propan-2-ylphenyl)ethyl]azanium
CID 9168569
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 1368123
(2R)-2-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)ethanamine
CID 9161877
[(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium
CID 9167321
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
[(2R)-2-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)ethyl]azanium
CID 9161837
[(2R)-2-(4-fluorophenyl)sulfonyl-2-phenylethyl]azanium
CID 9161761
3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);dichloride
CID 11319478
[(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium
CID 9168510
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium?
The IUPAC name of [(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium (CID 9168606) is [(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium.
What is the SMILES notation for [(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium?
The canonical SMILES for [(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium is Cc1ccc(S(=O)(=O)[C@H](C[NH3+])c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of [(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium?
The InChIKey is PAZIMRBVPPZRIL-GOSISDBHSA-O. The full InChI is InChI=1S/C18H23NO2S/c1-13(2)15-6-8-16(9-7-15)18(12-19)22(20,21)17-10-4-14(3)5-11-17/h4-11,13,18H,12,19H2,1-3H3/p+1/t18-/m1/s1.
What are the key properties of [(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium?
[(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium has a molecular weight of 318.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium is sourced from PubChem (CID 9168606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).