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

C22H35N5O4S — CID 171904422

IUPAC2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(3-methyl-4-morpholin-4-ylphenyl)acetamide
SMILESCc1cc(NC(=O)CN(C)S(=O)(=O)C2CC(C)CC3CNNC32)ccc1N1CCOCC1
InChIInChI=1S/C22H35N5O4S/c1-15-10-17-13-23-25-22(17)20(11-15)32(29,30)26(3)14-21(28)24-18-4-5-19(16(2)12-18)27-6-8-31-9-7-27/h4-5,12,15,17,20,22-23,25H,6-11,13-14H2,1-3H3,(H,24,28)
InChIKeyLXNXMEMOWXOMOW-UHFFFAOYSA-N
MW465.62 g/mol
LogP0.92
Rot. Bonds6

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

2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(3-methyl-4-morpholin-4-ylphenyl)acetamide (PubChem CID 171904422) has the molecular formula C22H35N5O4S and a molecular weight of 465.62 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-(3-methyl-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(3-methyl-4-morpholin-4-ylphenyl)acetamide
PubChem CID171904422
Molecular FormulaC22H35N5O4S
Molecular Weight465.62 g/mol
Exact Mass465.24
IUPAC Name2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(3-methyl-4-morpholin-4-ylphenyl)acetamide
SMILESCc1cc(NC(=O)CN(C)S(=O)(=O)C2CC(C)CC3CNNC32)ccc1N1CCOCC1
InChIInChI=1S/C22H35N5O4S/c1-15-10-17-13-23-25-22(17)20(11-15)32(29,30)26(3)14-21(28)24-18-4-5-19(16(2)12-18)27-6-8-31-9-7-27/h4-5,12,15,17,20,22-23,25H,6-11,13-14H2,1-3H3,(H,24,28)
InChIKeyLXNXMEMOWXOMOW-UHFFFAOYSA-N
XLogP0.92
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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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-(3-methyl-4-morpholin-4-ylphenyl)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-(3-methyl-4-morpholin-4-ylphenyl)acetamide (CID 171904422) is 2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(3-methyl-4-morpholin-4-ylphenyl)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-(3-methyl-4-morpholin-4-ylphenyl)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-(3-methyl-4-morpholin-4-ylphenyl)acetamide is Cc1cc(NC(=O)CN(C)S(=O)(=O)C2CC(C)CC3CNNC32)ccc1N1CCOCC1.
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-(3-methyl-4-morpholin-4-ylphenyl)acetamide?
The InChIKey is LXNXMEMOWXOMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O4S/c1-15-10-17-13-23-25-22(17)20(11-15)32(29,30)26(3)14-21(28)24-18-4-5-19(16(2)12-18)27-6-8-31-9-7-27/h4-5,12,15,17,20,22-23,25H,6-11,13-14H2,1-3H3,(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-(3-methyl-4-morpholin-4-ylphenyl)acetamide?
2-[methyl-[(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-7-yl)sulfonyl]amino]-N-(3-methyl-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 465.62 g/mol, XLogP of 0.92, 6 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-(3-methyl-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 171904422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).