[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C29H32N4O5S — CID 6520446

IUPAC[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1C
InChIInChI=1S/C29H32N4O5S/c1-4-11-33-21(2)16-25(22(33)3)17-26(19-30)29(35)38-20-28(34)31-12-14-32(15-13-31)39(36,37)27-10-9-23-7-5-6-8-24(23)18-27/h5-10,16-18H,4,11-15,20H2,1-3H3/b26-17+
InChIKeyCVGJWONHDMULGY-YZSQISJMSA-N
MW548.67 g/mol
LogP3.65
Rot. Bonds8

About [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 6520446) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID6520446
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1C
InChIInChI=1S/C29H32N4O5S/c1-4-11-33-21(2)16-25(22(33)3)17-26(19-30)29(35)38-20-28(34)31-12-14-32(15-13-31)39(36,37)27-10-9-23-7-5-6-8-24(23)18-27/h5-10,16-18H,4,11-15,20H2,1-3H3/b26-17+
InChIKeyCVGJWONHDMULGY-YZSQISJMSA-N
XLogP3.65
TPSA112.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819400
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819489
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769563
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
(2-oxo-2-thiophen-2-ylethyl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819451
phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 7837280
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7628609
1,3-benzothiazol-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2524097
(2-nitrophenyl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819119
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18291726

Frequently Asked Questions

What is the IUPAC name of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 6520446) is [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1C.
What is the InChIKey of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is CVGJWONHDMULGY-YZSQISJMSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-4-11-33-21(2)16-25(22(33)3)17-26(19-30)29(35)38-20-28(34)31-12-14-32(15-13-31)39(36,37)27-10-9-23-7-5-6-8-24(23)18-27/h5-10,16-18H,4,11-15,20H2,1-3H3/b26-17+.
What are the key properties of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 548.67 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 6520446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).