2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate

C23H24N2O6S — CID 177400242

IUPAC2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate
SMILESCOc1ccc([C@@H]([NH3+])[C@H](NC(=O)c2ccccc2S(=O)(=O)[O-])c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H24N2O6S/c1-30-17-11-7-15(8-12-17)21(24)22(16-9-13-18(31-2)14-10-16)25-23(26)19-5-3-4-6-20(19)32(27,28)29/h3-14,21-22H,24H2,1-2H3,(H,25,26)(H,27,28,29)/t21-,22-/m1/s1
InChIKeyURPFGMODYYXZPN-FGZHOGPDSA-N
MW456.52 g/mol
LogP2.06
Rot. Bonds8

About 2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate

2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate (PubChem CID 177400242) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate.

Molecular Properties

Compound Name2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate
PubChem CID177400242
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate
SMILESCOc1ccc([C@@H]([NH3+])[C@H](NC(=O)c2ccccc2S(=O)(=O)[O-])c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H24N2O6S/c1-30-17-11-7-15(8-12-17)21(24)22(16-9-13-18(31-2)14-10-16)25-23(26)19-5-3-4-6-20(19)32(27,28)29/h3-14,21-22H,24H2,1-2H3,(H,25,26)(H,27,28,29)/t21-,22-/m1/s1
InChIKeyURPFGMODYYXZPN-FGZHOGPDSA-N
XLogP2.06
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 9048819
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(methylamino)benzamide
CID 81368855
2-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 976730
2-(4-methoxyphenyl)sulfonyl-N',N'-dimethylbenzohydrazide
CID 15421721
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-methylbenzamide
CID 976350
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylbenzamide
CID 2949574
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 962592
2-iodo-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 3389695
[(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate
CID 139066623
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylsulfanylbenzamide
CID 92683618
2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate
CID 101117850
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-methylbenzamide
CID 28979661

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate?
The IUPAC name of 2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate (CID 177400242) is 2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate.
What is the SMILES notation for 2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate?
The canonical SMILES for 2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate is COc1ccc([C@@H]([NH3+])[C@H](NC(=O)c2ccccc2S(=O)(=O)[O-])c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate?
The InChIKey is URPFGMODYYXZPN-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-30-17-11-7-15(8-12-17)21(24)22(16-9-13-18(31-2)14-10-16)25-23(26)19-5-3-4-6-20(19)32(27,28)29/h3-14,21-22H,24H2,1-2H3,(H,25,26)(H,27,28,29)/t21-,22-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate?
2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate has a molecular weight of 456.52 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-azaniumyl-1,2-bis(4-methoxyphenyl)ethyl]carbamoyl]benzenesulfonate is sourced from PubChem (CID 177400242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).