2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate

C28H28Cl2N2O10S — CID 11215957

IUPAC2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate
SMILESCOc1cc(C(=O)N2CCOC(CCOS(=O)(=O)c3ccc([N+](=O)[O-])cc3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C28H28Cl2N2O10S/c1-38-24-14-18(15-25(39-2)26(24)40-3)27(33)31-11-13-41-28(17-31,19-4-9-22(29)23(30)16-19)10-12-42-43(36,37)21-7-5-20(6-8-21)32(34)35/h4-9,14-16H,10-13,17H2,1-3H3
InChIKeyXUXDTLXFJPDHLJ-UHFFFAOYSA-N
MW655.51 g/mol
LogP5.09
Rot. Bonds11

About 2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate

2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate (PubChem CID 11215957) has the molecular formula C28H28Cl2N2O10S and a molecular weight of 655.51 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate
PubChem CID11215957
Molecular FormulaC28H28Cl2N2O10S
Molecular Weight655.51 g/mol
Exact Mass654.08
IUPAC Name2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate
SMILESCOc1cc(C(=O)N2CCOC(CCOS(=O)(=O)c3ccc([N+](=O)[O-])cc3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C28H28Cl2N2O10S/c1-38-24-14-18(15-25(39-2)26(24)40-3)27(33)31-11-13-41-28(17-31,19-4-9-22(29)23(30)16-19)10-12-42-43(36,37)21-7-5-20(6-8-21)32(34)35/h4-9,14-16H,10-13,17H2,1-3H3
InChIKeyXUXDTLXFJPDHLJ-UHFFFAOYSA-N
XLogP5.09
TPSA143.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate (CID 11215957) is 2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate is COc1cc(C(=O)N2CCOC(CCOS(=O)(=O)c3ccc([N+](=O)[O-])cc3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate?
The InChIKey is XUXDTLXFJPDHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O10S/c1-38-24-14-18(15-25(39-2)26(24)40-3)27(33)31-11-13-41-28(17-31,19-4-9-22(29)23(30)16-19)10-12-42-43(36,37)21-7-5-20(6-8-21)32(34)35/h4-9,14-16H,10-13,17H2,1-3H3.
What are the key properties of 2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate?
2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate has a molecular weight of 655.51 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 11215957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).