(E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C23H21ClN2O4S — CID 70978641

IUPAC(E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1Cl
InChIInChI=1S/C23H21ClN2O4S/c1-2-14-30-22-11-10-20(15-21(22)24)31(28,29)19-8-6-18(7-9-19)26-23(27)12-5-17-4-3-13-25-16-17/h3-13,15-16H,2,14H2,1H3,(H,26,27)/b12-5+
InChIKeyNPMBERQAJIPDHQ-LFYBBSHMSA-N
MW456.95 g/mol
LogP5.01
Rot. Bonds8

About (E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978641) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978641
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name(E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1Cl
InChIInChI=1S/C23H21ClN2O4S/c1-2-14-30-22-11-10-20(15-21(22)24)31(28,29)19-8-6-18(7-9-19)26-23(27)12-5-17-4-3-13-25-16-17/h3-13,15-16H,2,14H2,1H3,(H,26,27)/b12-5+
InChIKeyNPMBERQAJIPDHQ-LFYBBSHMSA-N
XLogP5.01
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978641) is (E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is CCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1Cl.
What is the InChIKey of (E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is NPMBERQAJIPDHQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-2-14-30-22-11-10-20(15-21(22)24)31(28,29)19-8-6-18(7-9-19)26-23(27)12-5-17-4-3-13-25-16-17/h3-13,15-16H,2,14H2,1H3,(H,26,27)/b12-5+.
What are the key properties of (E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 456.95 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).