tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium

C24H30N2O4S2 — CID 175117828

IUPACtert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium
SMILESCOc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(C)cc2)CCC[C@H]1N[S+]([O-])C(C)(C)C
InChIInChI=1S/C24H30N2O4S2/c1-16-9-12-18(13-10-16)32(28,29)26-21-14-11-17(30-5)15-19(21)23-20(7-6-8-22(23)26)25-31(27)24(2,3)4/h9-15,20,25H,6-8H2,1-5H3/t20-,31?/m1/s1
InChIKeyFBZAZVVNTPLSLY-DXHYANOHSA-N
MW474.65 g/mol
LogP4.62
Rot. Bonds5

About tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium

tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium (PubChem CID 175117828) has the molecular formula C24H30N2O4S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium
PubChem CID175117828
Molecular FormulaC24H30N2O4S2
Molecular Weight474.65 g/mol
Exact Mass474.16
IUPAC Nametert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium
SMILESCOc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(C)cc2)CCC[C@H]1N[S+]([O-])C(C)(C)C
InChIInChI=1S/C24H30N2O4S2/c1-16-9-12-18(13-10-16)32(28,29)26-21-14-11-17(30-5)15-19(21)23-20(7-6-8-22(23)26)25-31(27)24(2,3)4/h9-15,20,25H,6-8H2,1-5H3/t20-,31?/m1/s1
InChIKeyFBZAZVVNTPLSLY-DXHYANOHSA-N
XLogP4.62
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium (CID 175117828) is tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium is COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(C)cc2)CCC[C@H]1N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium?
The InChIKey is FBZAZVVNTPLSLY-DXHYANOHSA-N. The full InChI is InChI=1S/C24H30N2O4S2/c1-16-9-12-18(13-10-16)32(28,29)26-21-14-11-17(30-5)15-19(21)23-20(7-6-8-22(23)26)25-31(27)24(2,3)4/h9-15,20,25H,6-8H2,1-5H3/t20-,31?/m1/s1.
What are the key properties of tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium?
tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium has a molecular weight of 474.65 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175117828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).