2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide

C34H39N5O5S2 — CID 163878709

About 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide

2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide (PubChem CID 163878709) has the molecular formula C34H39N5O5S2 and a molecular weight of 661.85 g/mol. Its IUPAC name is 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide
• PubChem CID: 163878709
• Molecular Formula: C34H39N5O5S2
• Molecular Weight: 661.85 g/mol
• Exact Mass: 661.24
• IUPAC Name: 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide
• SMILES: Cc1nn(C)c(-c2cnc3c4c(N5CCCCS5(=O)=O)ccc(S(C)(=O)=O)c4n([C@H](c4ccccc4)C4CCOCC4)c3c2)c1C
• InChI: InChI=1S/C34H39N5O5S2/c1-22-23(2)36-37(3)32(22)26-20-28-31(35-21-26)30-27(38-16-8-9-19-46(38,42)43)12-13-29(45(4,40)41)34(30)39(28)33(24-10-6-5-7-11-24)25-14-17-44-18-15-25/h5-7,10-13,20-21,25,33H,8-9,14-19H2,1-4H3/t33-/m1/s1
• InChIKey: PRFIGMZPOUYEIL-MGBGTMOVSA-N
• XLogP: 5.56
• TPSA: 116.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.85
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide?

The IUPAC name of 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide (CID 163878709) is 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide.

What is the SMILES notation for 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide?

The canonical SMILES for 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide is Cc1nn(C)c(-c2cnc3c4c(N5CCCCS5(=O)=O)ccc(S(C)(=O)=O)c4n([C@H](c4ccccc4)C4CCOCC4)c3c2)c1C.

What is the InChIKey of 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide?

The InChIKey is PRFIGMZPOUYEIL-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H39N5O5S2/c1-22-23(2)36-37(3)32(22)26-20-28-31(35-21-26)30-27(38-16-8-9-19-46(38,42)43)12-13-29(45(4,40)41)34(30)39(28)33(24-10-6-5-7-11-24)25-14-17-44-18-15-25/h5-7,10-13,20-21,25,33H,8-9,14-19H2,1-4H3/t33-/m1/s1.

What are the key properties of 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide?

2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide has a molecular weight of 661.85 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-3-(2,4,5-trimethylpyrazol-3-yl)pyrido[3,2-b]indol-9-yl]thiazinane 1,1-dioxide is sourced from PubChem (CID 163878709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).