2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide

C22H33N5O5S — CID 171902358

IUPAC2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide
SMILESCC1CC2CNNC2C(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OC(C)(C)C(=O)N3C)C1
InChIInChI=1S/C22H33N5O5S/c1-13-8-14-11-23-25-20(14)18(9-13)33(30,31)26(4)12-19(28)24-15-6-7-16-17(10-15)32-22(2,3)21(29)27(16)5/h6-7,10,13-14,18,20,23,25H,8-9,11-12H2,1-5H3,(H,24,28)
InChIKeyZNYBJHFBXKLLMB-UHFFFAOYSA-N
MW479.60 g/mol
LogP0.91
Rot. Bonds5

About 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide

2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide (PubChem CID 171902358) has the molecular formula C22H33N5O5S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide.

Molecular Properties

Compound Name2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide
PubChem CID171902358
Molecular FormulaC22H33N5O5S
Molecular Weight479.60 g/mol
Exact Mass479.22
IUPAC Name2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide
SMILESCC1CC2CNNC2C(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OC(C)(C)C(=O)N3C)C1
InChIInChI=1S/C22H33N5O5S/c1-13-8-14-11-23-25-20(14)18(9-13)33(30,31)26(4)12-19(28)24-15-6-7-16-17(10-15)32-22(2,3)21(29)27(16)5/h6-7,10,13-14,18,20,23,25H,8-9,11-12H2,1-5H3,(H,24,28)
InChIKeyZNYBJHFBXKLLMB-UHFFFAOYSA-N
XLogP0.91
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide?
The IUPAC name of 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide (CID 171902358) is 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide.
What is the SMILES notation for 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide?
The canonical SMILES for 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide is CC1CC2CNNC2C(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OC(C)(C)C(=O)N3C)C1.
What is the InChIKey of 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide?
The InChIKey is ZNYBJHFBXKLLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O5S/c1-13-8-14-11-23-25-20(14)18(9-13)33(30,31)26(4)12-19(28)24-15-6-7-16-17(10-15)32-22(2,3)21(29)27(16)5/h6-7,10,13-14,18,20,23,25H,8-9,11-12H2,1-5H3,(H,24,28).
What are the key properties of 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide?
2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide has a molecular weight of 479.60 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)acetamide is sourced from PubChem (CID 171902358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).