(E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C21H17ClN2O4S — CID 70978658

IUPAC(E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1cc(Cl)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C21H17ClN2O4S/c1-28-18-11-16(22)12-20(13-18)29(26,27)19-7-5-17(6-8-19)24-21(25)9-4-15-3-2-10-23-14-15/h2-14H,1H3,(H,24,25)/b9-4+
InChIKeyJVRIWRKXPOAHCW-RUDMXATFSA-N
MW428.90 g/mol
LogP4.23
Rot. Bonds6

About (E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978658) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978658
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name(E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1cc(Cl)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C21H17ClN2O4S/c1-28-18-11-16(22)12-20(13-18)29(26,27)19-7-5-17(6-8-19)24-21(25)9-4-15-3-2-10-23-14-15/h2-14H,1H3,(H,24,25)/b9-4+
InChIKeyJVRIWRKXPOAHCW-RUDMXATFSA-N
XLogP4.23
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.23
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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Related Compounds

3-{4-[(2-Fluoro-3-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611206
[2-(3-Benzenesulfonyl-5-chloro-phenoxy)-ethyl]-pyridin-4-yl-amine
CID 44275084
2-(2-chloro-4-methoxyphenylsulfonyl)-2-methyl-N-(quinolin-3-yl)propanamide
CID 44569456
3-{4-[(3-Fluoro-5-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66609973
3-{4-[(4-Fluoro-3-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66610550
1-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610876
(E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
CID 70675733
(E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978346
(E)-N-[4-(4-chloro-3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978347
(E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978364
(E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978366
(E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978396

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978658) is (E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is COc1cc(Cl)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1.
What is the InChIKey of (E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is JVRIWRKXPOAHCW-RUDMXATFSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-28-18-11-16(22)12-20(13-18)29(26,27)19-7-5-17(6-8-19)24-21(25)9-4-15-3-2-10-23-14-15/h2-14H,1H3,(H,24,25)/b9-4+.
What are the key properties of (E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 428.90 g/mol, XLogP of 4.23, 6 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-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).