(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide

C25H27N3O4S — CID 41483751

IUPAC(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C25H27N3O4S/c1-27-14-16-28(17-15-27)33(30,31)21-11-12-24(32-2)23(18-21)26-25(29)13-10-20-8-5-7-19-6-3-4-9-22(19)20/h3-13,18H,14-17H2,1-2H3,(H,26,29)/b13-10+
InChIKeyDMBARTZTTPWXSE-JLHYYAGUSA-N
MW465.58 g/mol
LogP3.44
Rot. Bonds6

About (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide

(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 41483751) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID41483751
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C25H27N3O4S/c1-27-14-16-28(17-15-27)33(30,31)21-11-12-24(32-2)23(18-21)26-25(29)13-10-20-8-5-7-19-6-3-4-9-22(19)20/h3-13,18H,14-17H2,1-2H3,(H,26,29)/b13-10+
InChIKeyDMBARTZTTPWXSE-JLHYYAGUSA-N
XLogP3.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.44
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

(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 38932274
(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 9081709
(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6211802
N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 2986711
(E)-N-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 24592972
(E)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 24627113
(E)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 7733249
(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 30393885
(E)-3-(2,3-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 8001993
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 99954310
(E)-N-(3-morpholin-4-ylsulfonylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 17371690
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 42992018

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide (CID 41483751) is (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide is COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)/C=C/c1cccc2ccccc12.
What is the InChIKey of (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is DMBARTZTTPWXSE-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-27-14-16-28(17-15-27)33(30,31)21-11-12-24(32-2)23(18-21)26-25(29)13-10-20-8-5-7-19-6-3-4-9-22(19)20/h3-13,18H,14-17H2,1-2H3,(H,26,29)/b13-10+.
What are the key properties of (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide?
(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 465.58 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 41483751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).