methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

C23H29NO5S — CID 155560515

IUPACmethyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H29NO5S/c1-13-6-10-18(11-7-13)30(27,28)24-21-20-14(2)8-9-17(15(3)23(26)29-5)12-19(20)16(4)22(21)25/h6-7,10-11,14,17,20-21,24H,3,8-9,12H2,1-2,4-5H3/t14-,17+,20-,21-/m0/s1
InChIKeyDJIUREPIUWEGCF-ITNCUTESSA-N
MW431.55 g/mol
LogP3.32
Rot. Bonds5

About methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (PubChem CID 155560515) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
PubChem CID155560515
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Namemethyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H29NO5S/c1-13-6-10-18(11-7-13)30(27,28)24-21-20-14(2)8-9-17(15(3)23(26)29-5)12-19(20)16(4)22(21)25/h6-7,10-11,14,17,20-21,24H,3,8-9,12H2,1-2,4-5H3/t14-,17+,20-,21-/m0/s1
InChIKeyDJIUREPIUWEGCF-ITNCUTESSA-N
XLogP3.32
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (CID 155560515) is methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The InChIKey is DJIUREPIUWEGCF-ITNCUTESSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-13-6-10-18(11-7-13)30(27,28)24-21-20-14(2)8-9-17(15(3)23(26)29-5)12-19(20)16(4)22(21)25/h6-7,10-11,14,17,20-21,24H,3,8-9,12H2,1-2,4-5H3/t14-,17+,20-,21-/m0/s1.
What are the key properties of methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate has a molecular weight of 431.55 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is sourced from PubChem (CID 155560515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).