[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium

C16H18NO5S+ — CID 9167644

IUPAC[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
SMILESCOc1ccc(S(=O)(=O)[C@H](C[NH3+])c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO5S/c1-20-12-3-5-13(6-4-12)23(18,19)16(9-17)11-2-7-14-15(8-11)22-10-21-14/h2-8,16H,9-10,17H2,1H3/p+1/t16-/m1/s1
InChIKeyUJCUVRLBQDVYBR-MRXNPFEDSA-O
MW336.39 g/mol
LogP1.18
Rot. Bonds5

About [(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium

[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium (PubChem CID 9167644) has the molecular formula C16H18NO5S+ and a molecular weight of 336.39 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
PubChem CID9167644
Molecular FormulaC16H18NO5S+
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
SMILESCOc1ccc(S(=O)(=O)[C@H](C[NH3+])c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO5S/c1-20-12-3-5-13(6-4-12)23(18,19)16(9-17)11-2-7-14-15(8-11)22-10-21-14/h2-8,16H,9-10,17H2,1H3/p+1/t16-/m1/s1
InChIKeyUJCUVRLBQDVYBR-MRXNPFEDSA-O
XLogP1.18
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium
CID 7082120
[(2R)-2-(4-methoxyphenyl)sulfonyl-2-(3-methylphenyl)ethyl]azanium
CID 9161856
[(2S)-2-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9162084
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide
CID 7285871
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methoxybenzenesulfonamide
CID 3670395
5-[1-(4-methoxyphenyl)prop-2-enyl]-1,3-benzodioxole
CID 141140455
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol
CID 134849095

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium?
The IUPAC name of [(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium (CID 9167644) is [(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium.
What is the SMILES notation for [(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium?
The canonical SMILES for [(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium is COc1ccc(S(=O)(=O)[C@H](C[NH3+])c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium?
The InChIKey is UJCUVRLBQDVYBR-MRXNPFEDSA-O. The full InChI is InChI=1S/C16H17NO5S/c1-20-12-3-5-13(6-4-12)23(18,19)16(9-17)11-2-7-14-15(8-11)22-10-21-14/h2-8,16H,9-10,17H2,1H3/p+1/t16-/m1/s1.
What are the key properties of [(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium?
[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium has a molecular weight of 336.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium is sourced from PubChem (CID 9167644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).