[(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate

C23H27NO3S2 — CID 13109324

IUPAC[(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(C)(C)CC(Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H27NO3S2/c1-19-14-16-22(17-15-19)29(25,26)27-28(2,3)18-23(20-10-6-4-7-11-20)24-21-12-8-5-9-13-21/h4-17,23-24H,18H2,1-3H3
InChIKeyRKJUMIAXGLVQJQ-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.53
Rot. Bonds8

About [(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate

[(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 13109324) has the molecular formula C23H27NO3S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is [(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID13109324
Molecular FormulaC23H27NO3S2
Molecular Weight429.61 g/mol
Exact Mass429.14
IUPAC Name[(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(C)(C)CC(Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H27NO3S2/c1-19-14-16-22(17-15-19)29(25,26)27-28(2,3)18-23(20-10-6-4-7-11-20)24-21-12-8-5-9-13-21/h4-17,23-24H,18H2,1-3H3
InChIKeyRKJUMIAXGLVQJQ-UHFFFAOYSA-N
XLogP5.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate (CID 13109324) is [(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OS(C)(C)CC(Nc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is RKJUMIAXGLVQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S2/c1-19-14-16-22(17-15-19)29(25,26)27-28(2,3)18-23(20-10-6-4-7-11-20)24-21-12-8-5-9-13-21/h4-17,23-24H,18H2,1-3H3.
What are the key properties of [(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate?
[(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 429.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13109324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).