3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide

C18H18BrN3O3S2 — CID 76866032

IUPAC3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
SMILESCN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)C=Cc2ccc(Br)s2)c1
InChIInChI=1S/C18H18BrN3O3S2/c1-22-11-3-6-17(22)21-27(24,25)15-5-2-4-13(12-15)20-18(23)10-8-14-7-9-16(19)26-14/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,23)
InChIKeyHVAYRDGFXNKZRT-UHFFFAOYSA-N
MW468.40 g/mol
LogP3.98
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide

3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide (PubChem CID 76866032) has the molecular formula C18H18BrN3O3S2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
PubChem CID76866032
Molecular FormulaC18H18BrN3O3S2
Molecular Weight468.40 g/mol
Exact Mass467.00
IUPAC Name3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
SMILESCN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)C=Cc2ccc(Br)s2)c1
InChIInChI=1S/C18H18BrN3O3S2/c1-22-11-3-6-17(22)21-27(24,25)15-5-2-4-13(12-15)20-18(23)10-8-14-7-9-16(19)26-14/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,23)
InChIKeyHVAYRDGFXNKZRT-UHFFFAOYSA-N
XLogP3.98
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 75895039
(E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide
CID 60530655
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443
3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76884474
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
CID 60530494
2-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 60530681
3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 76869924
3-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 55881257

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide (CID 76866032) is 3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide is CN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)C=Cc2ccc(Br)s2)c1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
The InChIKey is HVAYRDGFXNKZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S2/c1-22-11-3-6-17(22)21-27(24,25)15-5-2-4-13(12-15)20-18(23)10-8-14-7-9-16(19)26-14/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,23).
What are the key properties of 3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide has a molecular weight of 468.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 76866032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).