(1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

C25H29NO4S — CID 124772320

IUPAC(1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
SMILESCC(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N(C)[C@@]34CCCC[C@H]3[C@H]2c2ccccc2O4)cc1
InChIInChI=1S/C25H29NO4S/c1-16(2)17-11-13-18(14-12-17)31(28,29)23-22-19-8-4-5-10-21(19)30-25(26(3)24(23)27)15-7-6-9-20(22)25/h4-5,8,10-14,16,20,22-23H,6-7,9,15H2,1-3H3/t20-,22+,23-,25+/m0/s1
InChIKeyVDEUTSFOLNAZSZ-FEVSWUGISA-N
MW439.58 g/mol
LogP4.49
Rot. Bonds3

About (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

(1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one (PubChem CID 124772320) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one.

Molecular Properties

Compound Name(1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
PubChem CID124772320
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name(1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
SMILESCC(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N(C)[C@@]34CCCC[C@H]3[C@H]2c2ccccc2O4)cc1
InChIInChI=1S/C25H29NO4S/c1-16(2)17-11-13-18(14-12-17)31(28,29)23-22-19-8-4-5-10-21(19)30-25(26(3)24(23)27)15-7-6-9-20(22)25/h4-5,8,10-14,16,20,22-23H,6-7,9,15H2,1-3H3/t20-,22+,23-,25+/m0/s1
InChIKeyVDEUTSFOLNAZSZ-FEVSWUGISA-N
XLogP4.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The IUPAC name of (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one (CID 124772320) is (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one.
What is the SMILES notation for (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The canonical SMILES for (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one is CC(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N(C)[C@@]34CCCC[C@H]3[C@H]2c2ccccc2O4)cc1.
What is the InChIKey of (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The InChIKey is VDEUTSFOLNAZSZ-FEVSWUGISA-N. The full InChI is InChI=1S/C25H29NO4S/c1-16(2)17-11-13-18(14-12-17)31(28,29)23-22-19-8-4-5-10-21(19)30-25(26(3)24(23)27)15-7-6-9-20(22)25/h4-5,8,10-14,16,20,22-23H,6-7,9,15H2,1-3H3/t20-,22+,23-,25+/m0/s1.
What are the key properties of (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
(1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one has a molecular weight of 439.58 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one is sourced from PubChem (CID 124772320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).