(6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine

C24H25NO3S — CID 20782184

IUPAC(6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine
SMILESCC[C@@H](C)[C@H]1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H25NO3S/c1-4-17(2)24-22-11-6-5-9-20(22)21-10-7-8-12-23(21)25(24)29(26,27)19-15-13-18(28-3)14-16-19/h5-17,24H,4H2,1-3H3/t17-,24+/m1/s1
InChIKeyPUIYILDSQSNDIN-OSPHWJPCSA-N
MW407.54 g/mol
LogP5.66
Rot. Bonds5

About (6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine

(6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine (PubChem CID 20782184) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is (6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine.

Molecular Properties

Compound Name(6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine
PubChem CID20782184
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name(6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine
SMILESCC[C@@H](C)[C@H]1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H25NO3S/c1-4-17(2)24-22-11-6-5-9-20(22)21-10-7-8-12-23(21)25(24)29(26,27)19-15-13-18(28-3)14-16-19/h5-17,24H,4H2,1-3H3/t17-,24+/m1/s1
InChIKeyPUIYILDSQSNDIN-OSPHWJPCSA-N
XLogP5.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine?
The IUPAC name of (6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine (CID 20782184) is (6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine.
What is the SMILES notation for (6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine?
The canonical SMILES for (6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine is CC[C@@H](C)[C@H]1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine?
The InChIKey is PUIYILDSQSNDIN-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-4-17(2)24-22-11-6-5-9-20(22)21-10-7-8-12-23(21)25(24)29(26,27)19-15-13-18(28-3)14-16-19/h5-17,24H,4H2,1-3H3/t17-,24+/m1/s1.
What are the key properties of (6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine?
(6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine has a molecular weight of 407.54 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine is sourced from PubChem (CID 20782184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).