[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate

C20H19NO7S — CID 168540888

IUPAC[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H19NO7S/c1-13-8-10-14(11-9-13)29(24,25)28-17-7-5-4-6-16(17)21-12-15-18(22)26-20(2,3)27-19(15)23/h4-12,21H,1-3H3
InChIKeyKYISLRZHIMWVOV-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.89
Rot. Bonds5

About [2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate

[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate (PubChem CID 168540888) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is [2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
PubChem CID168540888
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Name[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H19NO7S/c1-13-8-10-14(11-9-13)29(24,25)28-17-7-5-4-6-16(17)21-12-15-18(22)26-20(2,3)27-19(15)23/h4-12,21H,1-3H3
InChIKeyKYISLRZHIMWVOV-UHFFFAOYSA-N
XLogP2.89
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate (CID 168540888) is [2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of [2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate?
The InChIKey is KYISLRZHIMWVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-13-8-10-14(11-9-13)29(24,25)28-17-7-5-4-6-16(17)21-12-15-18(22)26-20(2,3)27-19(15)23/h4-12,21H,1-3H3.
What are the key properties of [2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate?
[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate has a molecular weight of 417.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 168540888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).