N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

C21H20N4O4S2 — CID 157339308

IUPACN-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2ccnc(Cc3ccc(S(N)(=O)=O)c(OC)c3)n2)cc1
InChIInChI=1S/C21H20N4O4S2/c1-3-20(26)24-15-5-7-16(8-6-15)30-21-10-11-23-19(25-21)13-14-4-9-18(31(22,27)28)17(12-14)29-2/h3-12H,1,13H2,2H3,(H,24,26)(H2,22,27,28)
InChIKeyBGFCEARTTJDXCJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.00
Rot. Bonds8

About N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 157339308) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID157339308
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC NameN-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2ccnc(Cc3ccc(S(N)(=O)=O)c(OC)c3)n2)cc1
InChIInChI=1S/C21H20N4O4S2/c1-3-20(26)24-15-5-7-16(8-6-15)30-21-10-11-23-19(25-21)13-14-4-9-18(31(22,27)28)17(12-14)29-2/h3-12H,1,13H2,2H3,(H,24,26)(H2,22,27,28)
InChIKeyBGFCEARTTJDXCJ-UHFFFAOYSA-N
XLogP3.00
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (CID 157339308) is N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Sc2ccnc(Cc3ccc(S(N)(=O)=O)c(OC)c3)n2)cc1.
What is the InChIKey of N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is BGFCEARTTJDXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-3-20(26)24-15-5-7-16(8-6-15)30-21-10-11-23-19(25-21)13-14-4-9-18(31(22,27)28)17(12-14)29-2/h3-12H,1,13H2,2H3,(H,24,26)(H2,22,27,28).
What are the key properties of N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 456.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 157339308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).