(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C14H13ClN2O4S — CID 75532302

IUPAC(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)o1
InChIInChI=1S/C14H13ClN2O4S/c1-10-2-4-12(21-10)5-7-14(18)17-22(19,20)9-11-3-6-13(15)16-8-11/h2-8H,9H2,1H3,(H,17,18)/b7-5+
InChIKeyTXQQEGWDMACGMQ-FNORWQNLSA-N
MW340.79 g/mol
LogP2.30
Rot. Bonds5

About (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 75532302) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID75532302
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)o1
InChIInChI=1S/C14H13ClN2O4S/c1-10-2-4-12(21-10)5-7-14(18)17-22(19,20)9-11-3-6-13(15)16-8-11/h2-8H,9H2,1H3,(H,17,18)/b7-5+
InChIKeyTXQQEGWDMACGMQ-FNORWQNLSA-N
XLogP2.30
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 75532302) is (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)o1.
What is the InChIKey of (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is TXQQEGWDMACGMQ-FNORWQNLSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-10-2-4-12(21-10)5-7-14(18)17-22(19,20)9-11-3-6-13(15)16-8-11/h2-8H,9H2,1H3,(H,17,18)/b7-5+.
What are the key properties of (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 340.79 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 75532302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).