methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate

C27H29N3O6S — CID 70052143

IUPACmethyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate
SMILESCOC(=O)c1cc(/C=C/C(=O)N(C)C)cc(C)c1NCc1cccnc1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H29N3O6S/c1-18-15-19(8-13-24(31)30(2)3)16-23(27(32)36-5)25(18)29-17-20-7-6-14-28-26(20)37(33,34)22-11-9-21(35-4)10-12-22/h6-16,29H,17H2,1-5H3/b13-8+
InChIKeyWOVVEMPYNQULSL-MDWZMJQESA-N
MW523.61 g/mol
LogP3.73
Rot. Bonds9

About methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate

methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate (PubChem CID 70052143) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate
PubChem CID70052143
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Namemethyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate
SMILESCOC(=O)c1cc(/C=C/C(=O)N(C)C)cc(C)c1NCc1cccnc1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H29N3O6S/c1-18-15-19(8-13-24(31)30(2)3)16-23(27(32)36-5)25(18)29-17-20-7-6-14-28-26(20)37(33,34)22-11-9-21(35-4)10-12-22/h6-16,29H,17H2,1-5H3/b13-8+
InChIKeyWOVVEMPYNQULSL-MDWZMJQESA-N
XLogP3.73
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate?
The IUPAC name of methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate (CID 70052143) is methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate is COC(=O)c1cc(/C=C/C(=O)N(C)C)cc(C)c1NCc1cccnc1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate?
The InChIKey is WOVVEMPYNQULSL-MDWZMJQESA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-18-15-19(8-13-24(31)30(2)3)16-23(27(32)36-5)25(18)29-17-20-7-6-14-28-26(20)37(33,34)22-11-9-21(35-4)10-12-22/h6-16,29H,17H2,1-5H3/b13-8+.
What are the key properties of methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate?
methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate has a molecular weight of 523.61 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoate is sourced from PubChem (CID 70052143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).