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

C18H21N3O3S2 — CID 60582072

IUPAC(E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/c3ccsc3)c2)CC1
InChIInChI=1S/C18H21N3O3S2/c1-20-8-10-21(11-9-20)26(23,24)17-4-2-3-16(13-17)19-18(22)6-5-15-7-12-25-14-15/h2-7,12-14H,8-11H2,1H3,(H,19,22)/b6-5+
InChIKeyGJBDFPACIOOXTG-AATRIKPKSA-N
MW391.52 g/mol
LogP2.34
Rot. Bonds5

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

(E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide (PubChem CID 60582072) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide
PubChem CID60582072
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name(E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/c3ccsc3)c2)CC1
InChIInChI=1S/C18H21N3O3S2/c1-20-8-10-21(11-9-20)26(23,24)17-4-2-3-16(13-17)19-18(22)6-5-15-7-12-25-14-15/h2-7,12-14H,8-11H2,1H3,(H,19,22)/b6-5+
InChIKeyGJBDFPACIOOXTG-AATRIKPKSA-N
XLogP2.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.34
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-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 30269722
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 71904110
(E)-N-(3-bromophenyl)-3-thiophen-3-ylprop-2-enamide
CID 30267608
(E)-3-(5-methylthiophen-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 9403990
4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55558580
(E)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
2-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pentanamide
CID 119864454
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
(2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
CID 9415021
2-cyano-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 168522127
N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-3-carboxamide
CID 30275091

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide (CID 60582072) is (E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide is CN1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/c3ccsc3)c2)CC1.
What is the InChIKey of (E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide?
The InChIKey is GJBDFPACIOOXTG-AATRIKPKSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-20-8-10-21(11-9-20)26(23,24)17-4-2-3-16(13-17)19-18(22)6-5-15-7-12-25-14-15/h2-7,12-14H,8-11H2,1H3,(H,19,22)/b6-5+.
What are the key properties of (E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide?
(E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide has a molecular weight of 391.52 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 60582072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).