(E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

C25H25N5O4S — CID 171483048

IUPAC(E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2ccc(NS(=O)(=O)NNc3ccccc3)nc2)oc2ccccc12
InChIInChI=1S/C25H25N5O4S/c1-18-21-10-6-7-11-22(21)34-23(18)17-30(2)25(31)15-13-19-12-14-24(26-16-19)28-35(32,33)29-27-20-8-4-3-5-9-20/h3-16,27,29H,17H2,1-2H3,(H,26,28)/b15-13+
InChIKeyVASQIXFREQMYRV-FYWRMAATSA-N
MW491.57 g/mol
LogP4.08
Rot. Bonds9

About (E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

(E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (PubChem CID 171483048) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is (E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
PubChem CID171483048
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name(E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2ccc(NS(=O)(=O)NNc3ccccc3)nc2)oc2ccccc12
InChIInChI=1S/C25H25N5O4S/c1-18-21-10-6-7-11-22(21)34-23(18)17-30(2)25(31)15-13-19-12-14-24(26-16-19)28-35(32,33)29-27-20-8-4-3-5-9-20/h3-16,27,29H,17H2,1-2H3,(H,26,28)/b15-13+
InChIKeyVASQIXFREQMYRV-FYWRMAATSA-N
XLogP4.08
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (CID 171483048) is (E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2ccc(NS(=O)(=O)NNc3ccccc3)nc2)oc2ccccc12.
What is the InChIKey of (E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The InChIKey is VASQIXFREQMYRV-FYWRMAATSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-18-21-10-6-7-11-22(21)34-23(18)17-30(2)25(31)15-13-19-12-14-24(26-16-19)28-35(32,33)29-27-20-8-4-3-5-9-20/h3-16,27,29H,17H2,1-2H3,(H,26,28)/b15-13+.
What are the key properties of (E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
(E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide has a molecular weight of 491.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 171483048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).